butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate

C24H44O4 — CID 20831735

IUPACbutyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC(C(C)=O)C(=O)OCCCC
InChIInChI=1S/C24H44O4/c1-4-6-8-14-17-22(26)18-15-12-10-9-11-13-16-19-23(21(3)25)24(27)28-20-7-5-2/h12,15,22-23,26H,4-11,13-14,16-20H2,1-3H3/b15-12-/t22-,23?/m1/s1
InChIKeyRHDNIIBNYZENSI-WIKDNRHESA-N
MW396.61 g/mol
LogP6.15
Rot. Bonds19

About butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate

butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate (PubChem CID 20831735) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namebutyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate
PubChem CID20831735
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namebutyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC(C(C)=O)C(=O)OCCCC
InChIInChI=1S/C24H44O4/c1-4-6-8-14-17-22(26)18-15-12-10-9-11-13-16-19-23(21(3)25)24(27)28-20-7-5-2/h12,15,22-23,26H,4-11,13-14,16-20H2,1-3H3/b15-12-/t22-,23?/m1/s1
InChIKeyRHDNIIBNYZENSI-WIKDNRHESA-N
XLogP6.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butyl (Z,12R)-2-acetyl-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)-2-acetyl-12-hydroxyoctadec-9-enoate?
The IUPAC name of butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate (CID 20831735) is butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate?
The canonical SMILES for butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCC(C(C)=O)C(=O)OCCCC.
What is the InChIKey of butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate?
The InChIKey is RHDNIIBNYZENSI-WIKDNRHESA-N. The full InChI is InChI=1S/C24H44O4/c1-4-6-8-14-17-22(26)18-15-12-10-9-11-13-16-19-23(21(3)25)24(27)28-20-7-5-2/h12,15,22-23,26H,4-11,13-14,16-20H2,1-3H3/b15-12-/t22-,23?/m1/s1.
What are the key properties of butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate?
butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate has a molecular weight of 396.61 g/mol, XLogP of 6.15, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 20831735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).