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

C23H44O3 — CID 141489905

IUPAC(1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(O)CC(C)C
InChIInChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)26-23(25)20-21(2)3/h11-12,21,23,25H,4-10,13-20H2,1-3H3/b12-11-
InChIKeyFHHZEMFTXBMBEF-QXMHVHEDSA-N
MW368.60 g/mol
LogP6.93
Rot. Bonds18

About (1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate

(1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate (PubChem CID 141489905) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is (1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate
PubChem CID141489905
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name(1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(O)CC(C)C
InChIInChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)26-23(25)20-21(2)3/h11-12,21,23,25H,4-10,13-20H2,1-3H3/b12-11-
InChIKeyFHHZEMFTXBMBEF-QXMHVHEDSA-N
XLogP6.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate?
The IUPAC name of (1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate (CID 141489905) is (1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate.
What is the SMILES notation for (1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate?
The canonical SMILES for (1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(O)CC(C)C.
What is the InChIKey of (1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate?
The InChIKey is FHHZEMFTXBMBEF-QXMHVHEDSA-N. The full InChI is InChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)26-23(25)20-21(2)3/h11-12,21,23,25H,4-10,13-20H2,1-3H3/b12-11-.
What are the key properties of (1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate?
(1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate has a molecular weight of 368.60 g/mol, XLogP of 6.93, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate is sourced from PubChem (CID 141489905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).