(12R)-8-acetyl-12-hydroxyheptadecanoic acid

C19H36O4 — CID 22794305

IUPAC(12R)-8-acetyl-12-hydroxyheptadecanoic acid
SMILESCCCCC[C@@H](O)CCCC(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C19H36O4/c1-3-4-7-13-18(21)14-10-12-17(16(2)20)11-8-5-6-9-15-19(22)23/h17-18,21H,3-15H2,1-2H3,(H,22,23)/t17?,18-/m1/s1
InChIKeyNLUSQVLHHLDOJF-QRWMCTBCSA-N
MW328.49 g/mol
LogP4.73
Rot. Bonds16

About (12R)-8-acetyl-12-hydroxyheptadecanoic acid

(12R)-8-acetyl-12-hydroxyheptadecanoic acid (PubChem CID 22794305) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is (12R)-8-acetyl-12-hydroxyheptadecanoic acid.

Molecular Properties

Compound Name(12R)-8-acetyl-12-hydroxyheptadecanoic acid
PubChem CID22794305
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name(12R)-8-acetyl-12-hydroxyheptadecanoic acid
SMILESCCCCC[C@@H](O)CCCC(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C19H36O4/c1-3-4-7-13-18(21)14-10-12-17(16(2)20)11-8-5-6-9-15-19(22)23/h17-18,21H,3-15H2,1-2H3,(H,22,23)/t17?,18-/m1/s1
InChIKeyNLUSQVLHHLDOJF-QRWMCTBCSA-N
XLogP4.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (12R)-8-acetyl-12-hydroxyheptadecanoic acid 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 (12R)-8-acetyl-12-hydroxyheptadecanoic acid?
The IUPAC name of (12R)-8-acetyl-12-hydroxyheptadecanoic acid (CID 22794305) is (12R)-8-acetyl-12-hydroxyheptadecanoic acid.
What is the SMILES notation for (12R)-8-acetyl-12-hydroxyheptadecanoic acid?
The canonical SMILES for (12R)-8-acetyl-12-hydroxyheptadecanoic acid is CCCCC[C@@H](O)CCCC(CCCCCCC(=O)O)C(C)=O.
What is the InChIKey of (12R)-8-acetyl-12-hydroxyheptadecanoic acid?
The InChIKey is NLUSQVLHHLDOJF-QRWMCTBCSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-7-13-18(21)14-10-12-17(16(2)20)11-8-5-6-9-15-19(22)23/h17-18,21H,3-15H2,1-2H3,(H,22,23)/t17?,18-/m1/s1.
What are the key properties of (12R)-8-acetyl-12-hydroxyheptadecanoic acid?
(12R)-8-acetyl-12-hydroxyheptadecanoic acid has a molecular weight of 328.49 g/mol, XLogP of 4.73, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-8-acetyl-12-hydroxyheptadecanoic acid is sourced from PubChem (CID 22794305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).