15-methylhexadecyl (Z)-tetradec-9-enoate

C31H60O2 — CID 166098405

IUPAC15-methylhexadecyl (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C31H60O2/c1-4-5-6-7-8-9-12-16-19-22-25-28-31(32)33-29-26-23-20-17-14-11-10-13-15-18-21-24-27-30(2)3/h7-8,30H,4-6,9-29H2,1-3H3/b8-7-
InChIKeyZKKQZCFGODVICO-FPLPWBNLSA-N
MW464.82 g/mol
LogP10.73
Rot. Bonds26

About 15-methylhexadecyl (Z)-tetradec-9-enoate

15-methylhexadecyl (Z)-tetradec-9-enoate (PubChem CID 166098405) has the molecular formula C31H60O2 and a molecular weight of 464.82 g/mol. Its IUPAC name is 15-methylhexadecyl (Z)-tetradec-9-enoate.

Molecular Properties

Compound Name15-methylhexadecyl (Z)-tetradec-9-enoate
PubChem CID166098405
Molecular FormulaC31H60O2
Molecular Weight464.82 g/mol
Exact Mass464.46
IUPAC Name15-methylhexadecyl (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C31H60O2/c1-4-5-6-7-8-9-12-16-19-22-25-28-31(32)33-29-26-23-20-17-14-11-10-13-15-18-21-24-27-30(2)3/h7-8,30H,4-6,9-29H2,1-3H3/b8-7-
InChIKeyZKKQZCFGODVICO-FPLPWBNLSA-N
XLogP10.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 510.73
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

15-methylhexadecyl tetradec-9-enoate
CID 174214835
17-methyloctadecyl tetradec-9-enoate
CID 174214768
13-methyltetradecyl tetradec-9-enoate
CID 174214919
30-methylhentriacontyl tetradec-9-enoate
CID 174214830
10-methylundecyl octadec-9-enoate
CID 54249293
38-methylnonatriacontyl icos-13-enoate
CID 170564197
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380

Frequently Asked Questions

What is the IUPAC name of 15-methylhexadecyl (Z)-tetradec-9-enoate?
The IUPAC name of 15-methylhexadecyl (Z)-tetradec-9-enoate (CID 166098405) is 15-methylhexadecyl (Z)-tetradec-9-enoate.
What is the SMILES notation for 15-methylhexadecyl (Z)-tetradec-9-enoate?
The canonical SMILES for 15-methylhexadecyl (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 15-methylhexadecyl (Z)-tetradec-9-enoate?
The InChIKey is ZKKQZCFGODVICO-FPLPWBNLSA-N. The full InChI is InChI=1S/C31H60O2/c1-4-5-6-7-8-9-12-16-19-22-25-28-31(32)33-29-26-23-20-17-14-11-10-13-15-18-21-24-27-30(2)3/h7-8,30H,4-6,9-29H2,1-3H3/b8-7-.
What are the key properties of 15-methylhexadecyl (Z)-tetradec-9-enoate?
15-methylhexadecyl (Z)-tetradec-9-enoate has a molecular weight of 464.82 g/mol, XLogP of 10.73, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methylhexadecyl (Z)-tetradec-9-enoate is sourced from PubChem (CID 166098405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).