15-methylhexadecyl icos-13-enoate

C37H72O2 — CID 166098140

IUPAC15-methylhexadecyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H72O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37(38)39-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36(2)3/h9-10,36H,4-8,11-35H2,1-3H3
InChIKeyGYNOSEFEKQLYMX-UHFFFAOYSA-N
MW548.98 g/mol
LogP13.07
Rot. Bonds32

About 15-methylhexadecyl icos-13-enoate

15-methylhexadecyl icos-13-enoate (PubChem CID 166098140) has the molecular formula C37H72O2 and a molecular weight of 548.98 g/mol. Its IUPAC name is 15-methylhexadecyl icos-13-enoate.

Molecular Properties

Compound Name15-methylhexadecyl icos-13-enoate
PubChem CID166098140
Molecular FormulaC37H72O2
Molecular Weight548.98 g/mol
Exact Mass548.55
IUPAC Name15-methylhexadecyl icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H72O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37(38)39-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36(2)3/h9-10,36H,4-8,11-35H2,1-3H3
InChIKeyGYNOSEFEKQLYMX-UHFFFAOYSA-N
XLogP13.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 513.07
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

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
10-methylundecyl octadec-9-enoate
CID 54249293
32-methyltritriacontyl (Z)-octadec-9-enoate
CID 170564115
34-methylpentatriacontyl docos-13-enoate
CID 166098371
[(Z)-octadec-9-enyl] 6-methylheptanoate
CID 139815418
38-methylnonatriacontyl docos-13-enoate
CID 170564367

Frequently Asked Questions

What is the IUPAC name of 15-methylhexadecyl icos-13-enoate?
The IUPAC name of 15-methylhexadecyl icos-13-enoate (CID 166098140) is 15-methylhexadecyl icos-13-enoate.
What is the SMILES notation for 15-methylhexadecyl icos-13-enoate?
The canonical SMILES for 15-methylhexadecyl icos-13-enoate is CCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 15-methylhexadecyl icos-13-enoate?
The InChIKey is GYNOSEFEKQLYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37(38)39-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36(2)3/h9-10,36H,4-8,11-35H2,1-3H3.
What are the key properties of 15-methylhexadecyl icos-13-enoate?
15-methylhexadecyl icos-13-enoate has a molecular weight of 548.98 g/mol, XLogP of 13.07, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methylhexadecyl icos-13-enoate is sourced from PubChem (CID 166098140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).