6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid

C9H12O3 — CID 69406452

IUPAC6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC=CC1CO
InChIInChI=1S/C9H12O3/c1-9(8(11)12)5-3-2-4-7(9)6-10/h2-5,7,10H,6H2,1H3,(H,11,12)
InChIKeyDRVUEILZAPYFQH-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.81
Rot. Bonds2

About 6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid

6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69406452) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69406452
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC=CC1CO
InChIInChI=1S/C9H12O3/c1-9(8(11)12)5-3-2-4-7(9)6-10/h2-5,7,10H,6H2,1H3,(H,11,12)
InChIKeyDRVUEILZAPYFQH-UHFFFAOYSA-N
XLogP0.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 69406452) is 6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(C(=O)O)C=CC=CC1CO.
What is the InChIKey of 6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DRVUEILZAPYFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(8(11)12)5-3-2-4-7(9)6-10/h2-5,7,10H,6H2,1H3,(H,11,12).
What are the key properties of 6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69406452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).