butyl (Z,12R)-12-hydroxyoctadec-9-enoate

C22H42O3 — CID 5354175

IUPACbutyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCC
InChIInChI=1S/C22H42O3/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3/b15-12-/t21-/m1/s1
InChIKeyHGWAKQDTQVDVRP-OKULMJQMSA-N
MW354.58 g/mol
LogP6.34
Rot. Bonds18

About butyl (Z,12R)-12-hydroxyoctadec-9-enoate

butyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 5354175) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is butyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namebutyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID5354175
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Namebutyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCC
InChIInChI=1S/C22H42O3/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3/b15-12-/t21-/m1/s1
InChIKeyHGWAKQDTQVDVRP-OKULMJQMSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butyl (Z,12R)-12-hydroxyoctadec-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 butyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of butyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 5354175) is butyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for butyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for butyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is HGWAKQDTQVDVRP-OKULMJQMSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3/b15-12-/t21-/m1/s1.
What are the key properties of butyl (Z,12R)-12-hydroxyoctadec-9-enoate?
butyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 354.58 g/mol, XLogP of 6.34, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 5354175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).