4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid

C21H40O4S — CID 54101776

IUPAC4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid
SMILESCCCCCCCCCCCCC=CC(SCCCC(=O)O)C(O)CO
InChIInChI=1S/C21H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20(19(23)18-22)26-17-14-16-21(24)25/h13,15,19-20,22-23H,2-12,14,16-18H2,1H3,(H,24,25)
InChIKeyNAZDIIUUWHNGRU-UHFFFAOYSA-N
MW388.61 g/mol
LogP5.17
Rot. Bonds19

About 4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid

4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid (PubChem CID 54101776) has the molecular formula C21H40O4S and a molecular weight of 388.61 g/mol. Its IUPAC name is 4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid
PubChem CID54101776
Molecular FormulaC21H40O4S
Molecular Weight388.61 g/mol
Exact Mass388.26
IUPAC Name4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid
SMILESCCCCCCCCCCCCC=CC(SCCCC(=O)O)C(O)CO
InChIInChI=1S/C21H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20(19(23)18-22)26-17-14-16-21(24)25/h13,15,19-20,22-23H,2-12,14,16-18H2,1H3,(H,24,25)
InChIKeyNAZDIIUUWHNGRU-UHFFFAOYSA-N
XLogP5.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.61
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic 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 4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid?
The IUPAC name of 4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid (CID 54101776) is 4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid?
The canonical SMILES for 4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid is CCCCCCCCCCCCC=CC(SCCCC(=O)O)C(O)CO.
What is the InChIKey of 4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid?
The InChIKey is NAZDIIUUWHNGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20(19(23)18-22)26-17-14-16-21(24)25/h13,15,19-20,22-23H,2-12,14,16-18H2,1H3,(H,24,25).
What are the key properties of 4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid?
4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid has a molecular weight of 388.61 g/mol, XLogP of 5.17, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxyheptadec-4-en-3-ylsulfanyl)butanoic acid is sourced from PubChem (CID 54101776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).