4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid

C15H28O4 — CID 57180558

IUPAC4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(O)CCCCCCCCCO
InChIInChI=1S/C15H28O4/c1-12(13(2)15(18)19)14(17)10-8-6-4-3-5-7-9-11-16/h14,16-17H,3-11H2,1-2H3,(H,18,19)
InChIKeySBMCRUAWGDABRJ-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.88
Rot. Bonds11

About 4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid

4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid (PubChem CID 57180558) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid.

Molecular Properties

Compound Name4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid
PubChem CID57180558
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(O)CCCCCCCCCO
InChIInChI=1S/C15H28O4/c1-12(13(2)15(18)19)14(17)10-8-6-4-3-5-7-9-11-16/h14,16-17H,3-11H2,1-2H3,(H,18,19)
InChIKeySBMCRUAWGDABRJ-UHFFFAOYSA-N
XLogP2.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,7-dihydroxy-2,3-dimethylhept-2-enoic acid
CID 57100765
3,22-dihydroxy-2-methylidenedocosanoic acid
CID 155224872
3,8-dihydroxy-2-methylideneoctanoic acid
CID 57063055
2,10-dihydroxydecanoic acid
CID 23158566
2,18-dihydroxyoctadecanoic acid;sulfuric acid
CID 175211689
4,17-dihydroxy-2-methylheptadec-2-enoic acid
CID 57306862
4,14-dihydroxy-2-methyltetradec-2-enoic acid
CID 155224874
4,12-dihydroxy-2-methyldodec-2-enoic acid
CID 90823727
acetic acid;2-(hydroxymethyl)dodecane-1,12-diol
CID 173409455
3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
CID 87290223
heptane-1,7-diol;oxalic acid
CID 175705321
acetic acid;butane-1,4-diol
CID 53446412

Frequently Asked Questions

What is the IUPAC name of 4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid?
The IUPAC name of 4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid (CID 57180558) is 4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid.
What is the SMILES notation for 4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid?
The canonical SMILES for 4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid is CC(C(=O)O)=C(C)C(O)CCCCCCCCCO.
What is the InChIKey of 4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid?
The InChIKey is SBMCRUAWGDABRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-12(13(2)15(18)19)14(17)10-8-6-4-3-5-7-9-11-16/h14,16-17H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid?
4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid has a molecular weight of 272.38 g/mol, XLogP of 2.88, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid is sourced from PubChem (CID 57180558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).