3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid

C16H18O4 — CID 151833407

IUPAC3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)=CC(C)(Cc2ccccc2)C1(O)O
InChIInChI=1S/C16H18O4/c1-11-8-13(14(17)18)10-15(2,16(11,19)20)9-12-6-4-3-5-7-12/h3-8,10,19-20H,9H2,1-2H3,(H,17,18)
InChIKeySFDMOZUZKYOOAI-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.89
Rot. Bonds3

About 3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid

3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 151833407) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID151833407
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)=CC(C)(Cc2ccccc2)C1(O)O
InChIInChI=1S/C16H18O4/c1-11-8-13(14(17)18)10-15(2,16(11,19)20)9-12-6-4-3-5-7-12/h3-8,10,19-20H,9H2,1-2H3,(H,17,18)
InChIKeySFDMOZUZKYOOAI-UHFFFAOYSA-N
XLogP1.89
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid (CID 151833407) is 3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid is CC1=CC(C(=O)O)=CC(C)(Cc2ccccc2)C1(O)O.
What is the InChIKey of 3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is SFDMOZUZKYOOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-11-8-13(14(17)18)10-15(2,16(11,19)20)9-12-6-4-3-5-7-12/h3-8,10,19-20H,9H2,1-2H3,(H,17,18).
What are the key properties of 3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,4-dihydroxy-3,5-dimethylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 151833407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).