3-methylbutyl (Z)-hexadec-9-enoate

C21H40O2 — CID 87383164

IUPAC3-methylbutyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h9-10,20H,4-8,11-19H2,1-3H3/b10-9-
InChIKeyUHXRAFWWZJECFA-KTKRTIGZSA-N
MW324.55 g/mol
LogP6.83
Rot. Bonds16

About 3-methylbutyl (Z)-hexadec-9-enoate

3-methylbutyl (Z)-hexadec-9-enoate (PubChem CID 87383164) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 3-methylbutyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name3-methylbutyl (Z)-hexadec-9-enoate
PubChem CID87383164
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name3-methylbutyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h9-10,20H,4-8,11-19H2,1-3H3/b10-9-
InChIKeyUHXRAFWWZJECFA-KTKRTIGZSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.83
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
[(Z)-octadec-9-enyl] 6-methylheptanoate
CID 139815418

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (Z)-hexadec-9-enoate?
The IUPAC name of 3-methylbutyl (Z)-hexadec-9-enoate (CID 87383164) is 3-methylbutyl (Z)-hexadec-9-enoate.
What is the SMILES notation for 3-methylbutyl (Z)-hexadec-9-enoate?
The canonical SMILES for 3-methylbutyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl (Z)-hexadec-9-enoate?
The InChIKey is UHXRAFWWZJECFA-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h9-10,20H,4-8,11-19H2,1-3H3/b10-9-.
What are the key properties of 3-methylbutyl (Z)-hexadec-9-enoate?
3-methylbutyl (Z)-hexadec-9-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 87383164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).