1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H16O5 — CID 150355282

IUPAC1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2ccccc2CO)C=C1
InChIInChI=1S/C16H16O5/c1-10-6-7-16(15(20)21,8-12(10)14(18)19)13-5-3-2-4-11(13)9-17/h2-7,17H,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyGUOWKXGRPARKPW-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.86
Rot. Bonds4

About 1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150355282) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150355282
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2ccccc2CO)C=C1
InChIInChI=1S/C16H16O5/c1-10-6-7-16(15(20)21,8-12(10)14(18)19)13-5-3-2-4-11(13)9-17/h2-7,17H,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyGUOWKXGRPARKPW-UHFFFAOYSA-N
XLogP1.86
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150355282) is 1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)CC(C(=O)O)(c2ccccc2CO)C=C1.
What is the InChIKey of 1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is GUOWKXGRPARKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-10-6-7-16(15(20)21,8-12(10)14(18)19)13-5-3-2-4-11(13)9-17/h2-7,17H,8-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150355282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).