3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate

C35H68O2 — CID 162981354

IUPAC3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate
SMILESCCCCCCCCCCCCCCCC(C)=CCOC(=O)CCC[C@H](C)CCC[C@H](C)CCC(C)C
InChIInChI=1S/C35H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34(6)29-30-37-35(36)26-21-25-32(4)23-20-24-33(5)28-27-31(2)3/h29,31-33H,7-28,30H2,1-6H3/t32-,33+/m1/s1
InChIKeyNXYNTHCSPIVNNX-SAIUNTKASA-N
MW520.93 g/mol
LogP12.01
Rot. Bonds27

About 3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate

3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate (PubChem CID 162981354) has the molecular formula C35H68O2 and a molecular weight of 520.93 g/mol. Its IUPAC name is 3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate.

Molecular Properties

Compound Name3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate
PubChem CID162981354
Molecular FormulaC35H68O2
Molecular Weight520.93 g/mol
Exact Mass520.52
IUPAC Name3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate
SMILESCCCCCCCCCCCCCCCC(C)=CCOC(=O)CCC[C@H](C)CCC[C@H](C)CCC(C)C
InChIInChI=1S/C35H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34(6)29-30-37-35(36)26-21-25-32(4)23-20-24-33(5)28-27-31(2)3/h29,31-33H,7-28,30H2,1-6H3/t32-,33+/m1/s1
InChIKeyNXYNTHCSPIVNNX-SAIUNTKASA-N
XLogP12.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.93
LogP ≤ 512.01
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'}

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Related Compounds

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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 3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate?
The IUPAC name of 3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate (CID 162981354) is 3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate.
What is the SMILES notation for 3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate?
The canonical SMILES for 3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate is CCCCCCCCCCCCCCCC(C)=CCOC(=O)CCC[C@H](C)CCC[C@H](C)CCC(C)C.
What is the InChIKey of 3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate?
The InChIKey is NXYNTHCSPIVNNX-SAIUNTKASA-N. The full InChI is InChI=1S/C35H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34(6)29-30-37-35(36)26-21-25-32(4)23-20-24-33(5)28-27-31(2)3/h29,31-33H,7-28,30H2,1-6H3/t32-,33+/m1/s1.
What are the key properties of 3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate?
3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate has a molecular weight of 520.93 g/mol, XLogP of 12.01, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctadec-2-enyl (5R,9S)-5,9,12-trimethyltridecanoate is sourced from PubChem (CID 162981354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).