4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid

C14H12O4 — CID 174392728

IUPAC4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C2=CC=CC2)c1C(=O)O
InChIInChI=1S/C14H12O4/c1-8-10(13(15)16)6-7-11(12(8)14(17)18)9-4-2-3-5-9/h2-4,6-7H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyQYDWXSSMDCFNOP-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.73
Rot. Bonds3

About 4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid

4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174392728) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174392728
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C2=CC=CC2)c1C(=O)O
InChIInChI=1S/C14H12O4/c1-8-10(13(15)16)6-7-11(12(8)14(17)18)9-4-2-3-5-9/h2-4,6-7H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyQYDWXSSMDCFNOP-UHFFFAOYSA-N
XLogP2.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one
CID 157214158
2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid
CID 151454780
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
4-(2H-chromen-3-yl)-2-methylbenzene-1,3-dicarboxylic acid
CID 152699561
2,3-dimethylterephthalic acid
CID 158313107
4-(2,4-dichlorophenyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174558705
3-cyclopenta-1,3-dien-1-yl-2-cyclopenta-1,3-dien-1-yloxybenzoic acid
CID 19856965
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036
4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid
CID 174672682
4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174858939
2-(cyclopenta-1,3-diene-1-carbonyl)benzoic acid
CID 517151
4-ethenyl-2-methylbenzene-1,3-dicarboxylic acid
CID 139979105

Frequently Asked Questions

What is the IUPAC name of 4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid (CID 174392728) is 4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)ccc(C2=CC=CC2)c1C(=O)O.
What is the InChIKey of 4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is QYDWXSSMDCFNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-8-10(13(15)16)6-7-11(12(8)14(17)18)9-4-2-3-5-9/h2-4,6-7H,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid?
4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174392728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).