6-methylheptyl (Z)-hexadec-9-enoate

C24H46O2 — CID 141240079

IUPAC6-methylheptyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCC(C)C
InChIInChI=1S/C24H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24(25)26-22-19-16-17-20-23(2)3/h9-10,23H,4-8,11-22H2,1-3H3/b10-9-
InChIKeyJDPRZDKYSVDEKL-KTKRTIGZSA-N
MW366.63 g/mol
LogP8.00
Rot. Bonds19

About 6-methylheptyl (Z)-hexadec-9-enoate

6-methylheptyl (Z)-hexadec-9-enoate (PubChem CID 141240079) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is 6-methylheptyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name6-methylheptyl (Z)-hexadec-9-enoate
PubChem CID141240079
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name6-methylheptyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCC(C)C
InChIInChI=1S/C24H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24(25)26-22-19-16-17-20-23(2)3/h9-10,23H,4-8,11-22H2,1-3H3/b10-9-
InChIKeyJDPRZDKYSVDEKL-KTKRTIGZSA-N
XLogP8.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.00
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
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
[(Z)-octadec-9-enyl] 6-methylheptanoate
CID 139815418
38-methylnonatriacontyl docos-13-enoate
CID 170564367

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl (Z)-hexadec-9-enoate?
The IUPAC name of 6-methylheptyl (Z)-hexadec-9-enoate (CID 141240079) is 6-methylheptyl (Z)-hexadec-9-enoate.
What is the SMILES notation for 6-methylheptyl (Z)-hexadec-9-enoate?
The canonical SMILES for 6-methylheptyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl (Z)-hexadec-9-enoate?
The InChIKey is JDPRZDKYSVDEKL-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24(25)26-22-19-16-17-20-23(2)3/h9-10,23H,4-8,11-22H2,1-3H3/b10-9-.
What are the key properties of 6-methylheptyl (Z)-hexadec-9-enoate?
6-methylheptyl (Z)-hexadec-9-enoate has a molecular weight of 366.63 g/mol, XLogP of 8.00, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 141240079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).