6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid

C15H16O4 — CID 174953599

IUPAC6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(O)(CO)C(C(=O)O)C=C1c1ccccc1
InChIInChI=1S/C15H16O4/c1-10-8-15(19,9-16)13(14(17)18)7-12(10)11-5-3-2-4-6-11/h2-8,13,16,19H,9H2,1H3,(H,17,18)
InChIKeyWNDXKNJHAPVQJT-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.45
Rot. Bonds3

About 6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid

6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174953599) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174953599
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(O)(CO)C(C(=O)O)C=C1c1ccccc1
InChIInChI=1S/C15H16O4/c1-10-8-15(19,9-16)13(14(17)18)7-12(10)11-5-3-2-4-6-11/h2-8,13,16,19H,9H2,1H3,(H,17,18)
InChIKeyWNDXKNJHAPVQJT-UHFFFAOYSA-N
XLogP1.45
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 174953599) is 6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC(O)(CO)C(C(=O)O)C=C1c1ccccc1.
What is the InChIKey of 6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WNDXKNJHAPVQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-10-8-15(19,9-16)13(14(17)18)7-12(10)11-5-3-2-4-6-11/h2-8,13,16,19H,9H2,1H3,(H,17,18).
What are the key properties of 6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174953599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).