5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid

C15H14O4 — CID 150376189

IUPAC5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESCC1=C(c2ccccc2)C=CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C15H14O4/c1-10-9-15(13(16)17,14(18)19)8-7-12(10)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyGYTCVJAFJHKOCJ-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.58
Rot. Bonds3

About 5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid

5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid (PubChem CID 150376189) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
PubChem CID150376189
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESCC1=C(c2ccccc2)C=CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C15H14O4/c1-10-9-15(13(16)17,14(18)19)8-7-12(10)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyGYTCVJAFJHKOCJ-UHFFFAOYSA-N
XLogP2.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The IUPAC name of 5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid (CID 150376189) is 5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The canonical SMILES for 5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid is CC1=C(c2ccccc2)C=CC(C(=O)O)(C(=O)O)C1.
What is the InChIKey of 5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The InChIKey is GYTCVJAFJHKOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-10-9-15(13(16)17,14(18)19)8-7-12(10)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 150376189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).