4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid

C25H50O5 — CID 174525502

IUPAC4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)(CCCC)C(O)(CO)CC(=O)O
InChIInChI=1S/C25H50O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24(29,19-6-4-2)25(30,22-26)21-23(27)28/h26,29-30H,3-22H2,1-2H3,(H,27,28)
InChIKeyZSSGUKVATCVWOZ-UHFFFAOYSA-N
MW430.67 g/mol
LogP5.98
Rot. Bonds22

About 4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid

4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid (PubChem CID 174525502) has the molecular formula C25H50O5 and a molecular weight of 430.67 g/mol. Its IUPAC name is 4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid.

Molecular Properties

Compound Name4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid
PubChem CID174525502
Molecular FormulaC25H50O5
Molecular Weight430.67 g/mol
Exact Mass430.37
IUPAC Name4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)(CCCC)C(O)(CO)CC(=O)O
InChIInChI=1S/C25H50O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24(29,19-6-4-2)25(30,22-26)21-23(27)28/h26,29-30H,3-22H2,1-2H3,(H,27,28)
InChIKeyZSSGUKVATCVWOZ-UHFFFAOYSA-N
XLogP5.98
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-tert-butyl-3-hydroxydecanoic acid
CID 154176683
2,3-dipentyloctane-1,2,3-triol
CID 87058897
3,3-dihydroxyoctanoic acid
CID 142784803
3,3-di(tridecyl)pentanedioic acid
CID 141126442
2,2-dioctylbutanedioic acid;sulfane
CID 174869695
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
3,3-dimethylnonanoic acid
CID 5282685
[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
CID 176905409
2,2-di(pentadecyl)butanedioic acid
CID 88541002
2-butyltetradecane-1,2-diol
CID 88924076
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
azane;5,6-dibutylundecane-5,6-diol;hydrate
CID 175455322

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid?
The IUPAC name of 4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid (CID 174525502) is 4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid.
What is the SMILES notation for 4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid?
The canonical SMILES for 4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid is CCCCCCCCCCCCCCCCC(O)(CCCC)C(O)(CO)CC(=O)O.
What is the InChIKey of 4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid?
The InChIKey is ZSSGUKVATCVWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24(29,19-6-4-2)25(30,22-26)21-23(27)28/h26,29-30H,3-22H2,1-2H3,(H,27,28).
What are the key properties of 4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid?
4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid has a molecular weight of 430.67 g/mol, XLogP of 5.98, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid is sourced from PubChem (CID 174525502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).