8-methylnonyl (Z)-octadec-9-enoate

C28H54O2 — CID 6436737

IUPAC8-methylnonyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(29)30-26-23-20-17-18-21-24-27(2)3/h11-12,27H,4-10,13-26H2,1-3H3/b12-11-
InChIKeyODMZDMMTKHXXKA-QXMHVHEDSA-N
MW422.74 g/mol
LogP9.56
Rot. Bonds23

About 8-methylnonyl (Z)-octadec-9-enoate

8-methylnonyl (Z)-octadec-9-enoate (PubChem CID 6436737) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 8-methylnonyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name8-methylnonyl (Z)-octadec-9-enoate
PubChem CID6436737
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name8-methylnonyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(29)30-26-23-20-17-18-21-24-27(2)3/h11-12,27H,4-10,13-26H2,1-3H3/b12-11-
InChIKeyODMZDMMTKHXXKA-QXMHVHEDSA-N
XLogP9.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.56
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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Frequently Asked Questions

What is the IUPAC name of 8-methylnonyl (Z)-octadec-9-enoate?
The IUPAC name of 8-methylnonyl (Z)-octadec-9-enoate (CID 6436737) is 8-methylnonyl (Z)-octadec-9-enoate.
What is the SMILES notation for 8-methylnonyl (Z)-octadec-9-enoate?
The canonical SMILES for 8-methylnonyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC(C)C.
What is the InChIKey of 8-methylnonyl (Z)-octadec-9-enoate?
The InChIKey is ODMZDMMTKHXXKA-QXMHVHEDSA-N. The full InChI is InChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(29)30-26-23-20-17-18-21-24-27(2)3/h11-12,27H,4-10,13-26H2,1-3H3/b12-11-.
What are the key properties of 8-methylnonyl (Z)-octadec-9-enoate?
8-methylnonyl (Z)-octadec-9-enoate has a molecular weight of 422.74 g/mol, XLogP of 9.56, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylnonyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6436737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).