2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid

C10H12O3 — CID 70044181

IUPAC2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid
SMILESCCC(C(=O)O)C1C=CC=CC1=O
InChIInChI=1S/C10H12O3/c1-2-7(10(12)13)8-5-3-4-6-9(8)11/h3-8H,2H2,1H3,(H,12,13)
InChIKeyPRNFQNXJCUGXNZ-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.41
Rot. Bonds3

About 2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid

2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid (PubChem CID 70044181) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid
PubChem CID70044181
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid
SMILESCCC(C(=O)O)C1C=CC=CC1=O
InChIInChI=1S/C10H12O3/c1-2-7(10(12)13)8-5-3-4-6-9(8)11/h3-8H,2H2,1H3,(H,12,13)
InChIKeyPRNFQNXJCUGXNZ-UHFFFAOYSA-N
XLogP1.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid?
The IUPAC name of 2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid (CID 70044181) is 2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid.
What is the SMILES notation for 2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid?
The canonical SMILES for 2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid is CCC(C(=O)O)C1C=CC=CC1=O.
What is the InChIKey of 2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid?
The InChIKey is PRNFQNXJCUGXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-7(10(12)13)8-5-3-4-6-9(8)11/h3-8H,2H2,1H3,(H,12,13).
What are the key properties of 2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid?
2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid has a molecular weight of 180.20 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxocyclohexa-2,4-dien-1-yl)butanoic acid is sourced from PubChem (CID 70044181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).