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

C23H44O2 — CID 11759957

IUPAC3-methylbutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3/b12-11-
InChIKeyPHUSOTFVZQDLMC-QXMHVHEDSA-N
MW352.60 g/mol
LogP7.61
Rot. Bonds18

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

3-methylbutyl (Z)-octadec-9-enoate (PubChem CID 11759957) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is 3-methylbutyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name3-methylbutyl (Z)-octadec-9-enoate
PubChem CID11759957
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name3-methylbutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3/b12-11-
InChIKeyPHUSOTFVZQDLMC-QXMHVHEDSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.61
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 3-methylbutyl (Z)-octadec-9-enoate?
The IUPAC name of 3-methylbutyl (Z)-octadec-9-enoate (CID 11759957) is 3-methylbutyl (Z)-octadec-9-enoate.
What is the SMILES notation for 3-methylbutyl (Z)-octadec-9-enoate?
The canonical SMILES for 3-methylbutyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl (Z)-octadec-9-enoate?
The InChIKey is PHUSOTFVZQDLMC-QXMHVHEDSA-N. The full InChI is InChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3/b12-11-.
What are the key properties of 3-methylbutyl (Z)-octadec-9-enoate?
3-methylbutyl (Z)-octadec-9-enoate has a molecular weight of 352.60 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (Z)-octadec-9-enoate is sourced from PubChem (CID 11759957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).