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

C14H12O4 — CID 174672682

IUPAC4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C2C=CC=C2)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/h2-7,9H,1H3,(H,15,16)(H,17,18)
InChIKeyFXOOFDWVLFOXRJ-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.60
Rot. Bonds3

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

4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174672682) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174672682
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C2C=CC=C2)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/h2-7,9H,1H3,(H,15,16)(H,17,18)
InChIKeyFXOOFDWVLFOXRJ-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid (CID 174672682) is 4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)ccc(C2C=CC=C2)c1C(=O)O.
What is the InChIKey of 4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is FXOOFDWVLFOXRJ-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/h2-7,9H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid?
4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopenta-2,4-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174672682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).