Home > Compound List > Compound details
72704-01-9 molecular structure
click picture or here to close

methyl 3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoate

ChemBase ID: 129023
Molecular Formular: C15H18O3
Molecular Mass: 246.30162
Monoisotopic Mass: 246.12559444
SMILES and InChIs

SMILES:
O=C(OC)/C=C/c1ccc(O)c(c1)CC=C(C)C
Canonical SMILES:
COC(=O)/C=C/c1ccc(c(c1)CC=C(C)C)O
InChI:
InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3
InChIKey:
LZEOAWXRNGQEHO-UHFFFAOYSA-N

Cite this record

CBID:129023 http://www.chembase.cn/molecule-129023.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoate
IUPAC Traditional name
methyl 3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoate
Synonyms
Plicatin B
CAS Number
72704-01-9
PubChem SID
162223324
PubChem CID
6438704
CHEMBL
451699
Chemspider ID
4943161
Wikipedia Title
Plicatin_B

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.20042  H Acceptors
H Donor LogD (pH = 5.5) 3.9402292 
LogD (pH = 7.4) 3.9335346  Log P 3.9403152 
Molar Refractivity 74.0527 cm3 Polarizability 27.856676 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle