2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid

C9H10O3 — CID 56613340

IUPAC2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid
SMILESO=CC(C(=O)O)C1=CCC=CC1
InChIInChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-2,5-6,8H,3-4H2,(H,11,12)
InChIKeyYWGJUYRENZGTLN-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.16
Rot. Bonds3

About 2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid

2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid (PubChem CID 56613340) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid
PubChem CID56613340
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid
SMILESO=CC(C(=O)O)C1=CCC=CC1
InChIInChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-2,5-6,8H,3-4H2,(H,11,12)
InChIKeyYWGJUYRENZGTLN-UHFFFAOYSA-N
XLogP1.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid?
The IUPAC name of 2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid (CID 56613340) is 2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid.
What is the SMILES notation for 2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid?
The canonical SMILES for 2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid is O=CC(C(=O)O)C1=CCC=CC1.
What is the InChIKey of 2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid?
The InChIKey is YWGJUYRENZGTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-2,5-6,8H,3-4H2,(H,11,12).
What are the key properties of 2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid?
2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,4-dien-1-yl-3-oxopropanoic acid is sourced from PubChem (CID 56613340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).