2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid

C11H16O4 — CID 176535165

IUPAC2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid
SMILESC=C=C(C(=O)O)C1CC(O)C(C)C(O)C1
InChIInChI=1S/C11H16O4/c1-3-8(11(14)15)7-4-9(12)6(2)10(13)5-7/h6-7,9-10,12-13H,1,4-5H2,2H3,(H,14,15)
InChIKeyOGKXOHWERFCGDI-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.55
Rot. Bonds2

About 2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid

2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid (PubChem CID 176535165) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid.

Molecular Properties

Compound Name2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid
PubChem CID176535165
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid
SMILESC=C=C(C(=O)O)C1CC(O)C(C)C(O)C1
InChIInChI=1S/C11H16O4/c1-3-8(11(14)15)7-4-9(12)6(2)10(13)5-7/h6-7,9-10,12-13H,1,4-5H2,2H3,(H,14,15)
InChIKeyOGKXOHWERFCGDI-UHFFFAOYSA-N
XLogP0.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid?
The IUPAC name of 2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid (CID 176535165) is 2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid.
What is the SMILES notation for 2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid?
The canonical SMILES for 2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid is C=C=C(C(=O)O)C1CC(O)C(C)C(O)C1.
What is the InChIKey of 2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid?
The InChIKey is OGKXOHWERFCGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-8(11(14)15)7-4-9(12)6(2)10(13)5-7/h6-7,9-10,12-13H,1,4-5H2,2H3,(H,14,15).
What are the key properties of 2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid?
2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid has a molecular weight of 212.24 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid is sourced from PubChem (CID 176535165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).