4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid

C10H14O4 — CID 89438533

IUPAC4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)C1C=C(C(=O)O)C=CC1(O)O
InChIInChI=1S/C10H14O4/c1-6(2)8-5-7(9(11)12)3-4-10(8,13)14/h3-6,8,13-14H,1-2H3,(H,11,12)
InChIKeyKMRIMDXAHGDLNT-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.52
Rot. Bonds2

About 4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid

4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 89438533) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID89438533
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)C1C=C(C(=O)O)C=CC1(O)O
InChIInChI=1S/C10H14O4/c1-6(2)8-5-7(9(11)12)3-4-10(8,13)14/h3-6,8,13-14H,1-2H3,(H,11,12)
InChIKeyKMRIMDXAHGDLNT-UHFFFAOYSA-N
XLogP0.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic 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 4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid (CID 89438533) is 4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid is CC(C)C1C=C(C(=O)O)C=CC1(O)O.
What is the InChIKey of 4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is KMRIMDXAHGDLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(2)8-5-7(9(11)12)3-4-10(8,13)14/h3-6,8,13-14H,1-2H3,(H,11,12).
What are the key properties of 4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 89438533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).