[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate

C36H70O2 — CID 163010838

IUPAC[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C36H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h30,32-34H,7-29,31H2,1-6H3/b35-30+/t33-,34-/m0/s1
InChIKeyJDFCEOMVLWWUMP-JMPRYCIKSA-N
MW534.95 g/mol
LogP12.40
Rot. Bonds28

About [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate

[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate (PubChem CID 163010838) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate.

Molecular Properties

Compound Name[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate
PubChem CID163010838
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Name[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C36H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h30,32-34H,7-29,31H2,1-6H3/b35-30+/t33-,34-/m0/s1
InChIKeyJDFCEOMVLWWUMP-JMPRYCIKSA-N
XLogP12.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate with MolForge

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Related Compounds

Retinol Palmitate
CID 5280531
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Diisostearyl Dimer Dilinoleate
CID 71587394
Butyloctyl Oleate
CID 71587487

Frequently Asked Questions

What is the IUPAC name of [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate?
The IUPAC name of [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate (CID 163010838) is [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate.
What is the SMILES notation for [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate?
The canonical SMILES for [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C.
What is the InChIKey of [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate?
The InChIKey is JDFCEOMVLWWUMP-JMPRYCIKSA-N. The full InChI is InChI=1S/C36H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h30,32-34H,7-29,31H2,1-6H3/b35-30+/t33-,34-/m0/s1.
What are the key properties of [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate?
[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate has a molecular weight of 534.95 g/mol, XLogP of 12.40, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate is sourced from PubChem (CID 163010838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).