Home > Compound List > Compound details
161308-35-6 molecular structure
click picture or here to close

disodium (2Z)-2-methyl-3-tetradecylbut-2-enedioate

ChemBase ID: 163886
Molecular Formular: C19H32Na2O4
Molecular Mass: 370.43452
Monoisotopic Mass: 370.20959807
SMILES and InChIs

SMILES:
C(=C(\CCCCCCCCCCCCCC)/C(=O)[O-])(\C)/C(=O)[O-].[Na+].[Na+]
Canonical SMILES:
CCCCCCCCCCCCCC/C(=C(/C(=O)[O-])\C)/C(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C19H34O4.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21;;/h3-15H2,1-2H3,(H,20,21)(H,22,23);;/q;2*+1/p-2/b17-16-;;
InChIKey:
FIKFWCKPWWTJBB-LSSNYKSTSA-L

Cite this record

CBID:163886 http://www.chembase.cn/molecule-163886.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium (2Z)-2-methyl-3-tetradecylbut-2-enedioate
IUPAC Traditional name
disodium (2Z)-2-methyl-3-tetradecylbut-2-enedioate
Synonyms
(2Z)-2-Methyl-3-tetradecyl-2-butenedioic Acid Disodium Salt
Chaetomellic Acid A Disodium Salt
CAS Number
161308-35-6
PubChem SID
162258021
PubChem CID
71314591

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C291815 external link Add to cart
PubChem 71314591 external link
Data Source Data ID Price
TRC
C291815 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9883614  H Acceptors
H Donor LogD (pH = 5.5) 3.977376 
LogD (pH = 7.4) 1.8274739  Log P 6.529579 
Molar Refractivity 114.8084 cm3 Polarizability 36.282993 Å3
Polar Surface Area 80.26 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C291815 external link
Chaetomellic acid A is an alkyl dicarboxylic acid isolated from the fermentation of Chaetomella acutiseta. Chaetomellic acid A has been shown to be a potent, highly specific inhibitor of RAS farnesyl protein transferase (FPTase). The association between RAS proteins and cancer has made Chaetomellic acid A a potential chemotherapeutic agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gibbs, J.B., et al.: J. Biol. Chem., 268, 7618 (1993)
  • • Tamanoi, F., et al.: Trends Biochem. Sci., 18, 349 (1993)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle