3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid

C16H16O4 — CID 67688388

IUPAC3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(C(=O)O)C=CC1(C)c1ccccc1
InChIInChI=1S/C16H16O4/c1-11-10-16(13(17)18,14(19)20)9-8-15(11,2)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,17,18)(H,19,20)
InChIKeyPGOAMOTYIQXXCU-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.62
Rot. Bonds3

About 3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid

3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid (PubChem CID 67688388) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid
PubChem CID67688388
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(C(=O)O)C=CC1(C)c1ccccc1
InChIInChI=1S/C16H16O4/c1-11-10-16(13(17)18,14(19)20)9-8-15(11,2)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,17,18)(H,19,20)
InChIKeyPGOAMOTYIQXXCU-UHFFFAOYSA-N
XLogP2.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-dimethyl-3,6-diphenylcyclohexa-1,4-diene
CID 618605
(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid
CID 163625725
(1R,5S)-7-methyl-5-phenylbicyclo[3.2.1]octa-3,6-dien-2-one
CID 10878427
2,3,4,5,6-pentamethyl-6-phenylcyclohexa-2,4-dien-1-one
CID 23266763
(1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid
CID 71418523
3-hydroxy-5-methyl-5-phenylfuran-2-one
CID 14661185
1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70700084
trans-(1S,2R)-1-amino-2-methyl-2-phenylcyclopropane-1-carboxylic acid;hydrochloride
CID 126795409
1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)ethanone
CID 90221549
(3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid
CID 101416255
1-(3-methyl-2-phenylazirin-2-yl)ethanone
CID 101479142
(1,2-dimethylcyclopent-2-en-1-yl)benzene
CID 18943784

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid?
The IUPAC name of 3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid (CID 67688388) is 3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid?
The canonical SMILES for 3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid is CC1=CC(C(=O)O)(C(=O)O)C=CC1(C)c1ccccc1.
What is the InChIKey of 3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid?
The InChIKey is PGOAMOTYIQXXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-11-10-16(13(17)18,14(19)20)9-8-15(11,2)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid?
3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 67688388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).