[(Z)-octadec-9-enyl] 6-methylheptanoate

C26H50O2 — CID 139815418

IUPAC[(Z)-octadec-9-enyl] 6-methylheptanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCC(C)C
InChIInChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-28-26(27)23-20-19-22-25(2)3/h11-12,25H,4-10,13-24H2,1-3H3/b12-11-
InChIKeyDILAOGSPCPPFCG-QXMHVHEDSA-N
MW394.68 g/mol
LogP8.78
Rot. Bonds21

About [(Z)-octadec-9-enyl] 6-methylheptanoate

[(Z)-octadec-9-enyl] 6-methylheptanoate (PubChem CID 139815418) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 6-methylheptanoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 6-methylheptanoate
PubChem CID139815418
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name[(Z)-octadec-9-enyl] 6-methylheptanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCC(C)C
InChIInChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-28-26(27)23-20-19-22-25(2)3/h11-12,25H,4-10,13-24H2,1-3H3/b12-11-
InChIKeyDILAOGSPCPPFCG-QXMHVHEDSA-N
XLogP8.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.78
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
15-methylhexadecyl icos-13-enoate
CID 166098140
38-methylnonatriacontyl docos-13-enoate
CID 170564367

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 6-methylheptanoate?
The IUPAC name of [(Z)-octadec-9-enyl] 6-methylheptanoate (CID 139815418) is [(Z)-octadec-9-enyl] 6-methylheptanoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 6-methylheptanoate?
The canonical SMILES for [(Z)-octadec-9-enyl] 6-methylheptanoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCC(C)C.
What is the InChIKey of [(Z)-octadec-9-enyl] 6-methylheptanoate?
The InChIKey is DILAOGSPCPPFCG-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-28-26(27)23-20-19-22-25(2)3/h11-12,25H,4-10,13-24H2,1-3H3/b12-11-.
What are the key properties of [(Z)-octadec-9-enyl] 6-methylheptanoate?
[(Z)-octadec-9-enyl] 6-methylheptanoate has a molecular weight of 394.68 g/mol, XLogP of 8.78, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] 6-methylheptanoate is sourced from PubChem (CID 139815418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).