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64236-23-3 molecular structure
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2-methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]-1,4-dihydronaphthalene-1,4-dione

ChemBase ID: 167889
Molecular Formular: C31H48O2
Molecular Mass: 452.71162
Monoisotopic Mass: 452.36543078
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)C(=C(C2=O)C)CCC(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C
Canonical SMILES:
C[C@H](CCC[C@@H](CCCC(C)C)C)CCCC(CCC1=C(C)C(=O)c2c(C1=O)cccc2)C
InChI:
InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-19,22-25H,9-17,20-21H2,1-6H3/t23-,24-,25?/m1/s1
InChIKey:
XOQNYHSBHIIJMQ-AEAWWFNXSA-N

Cite this record

CBID:167889 http://www.chembase.cn/molecule-167889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]-1,4-dihydronaphthalene-1,4-dione
IUPAC Traditional name
2-methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]naphthalene-1,4-dione
Synonyms
2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-naphthalenedione
β,γ-Dihydro Vitamin K1
CAS Number
64236-23-3
PubChem SID
162262022
PubChem CID
10253354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D455055 external link Add to cart
PubChem 10253354 external link
Data Source Data ID Price
TRC
D455055 external link Add to cart Please log in.
Data Source Data ID
PubChem 10253354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.102025  LogD (pH = 7.4) 10.102025 
Log P 10.102025  Molar Refractivity 142.1068 cm3
Polarizability 55.571667 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D455055 external link
Vitamin K1 derivative; a compound formed during hydrogenation of oils containing Vitamin K1.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Booth, S., et al.: Lipids, 31, 709 (1996)
  • • Piironen, V., et al.: Food Chem., 59, 473 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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