3-cyclohexa-1,4-dien-1-ylpropanoic acid

C9H12O2 — CID 10986432

IUPAC3-cyclohexa-1,4-dien-1-ylpropanoic acid
SMILESO=C(O)CCC1=CCC=CC1
InChIInChI=1S/C9H12O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-2,5H,3-4,6-7H2,(H,10,11)
InChIKeyUPHVKZUAPKEZBV-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.13
Rot. Bonds3

About 3-cyclohexa-1,4-dien-1-ylpropanoic acid

3-cyclohexa-1,4-dien-1-ylpropanoic acid (PubChem CID 10986432) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-cyclohexa-1,4-dien-1-ylpropanoic acid.

Molecular Properties

Compound Name3-cyclohexa-1,4-dien-1-ylpropanoic acid
PubChem CID10986432
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-cyclohexa-1,4-dien-1-ylpropanoic acid
SMILESO=C(O)CCC1=CCC=CC1
InChIInChI=1S/C9H12O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-2,5H,3-4,6-7H2,(H,10,11)
InChIKeyUPHVKZUAPKEZBV-UHFFFAOYSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,4-dien-1-ylpropanoic acid?
The IUPAC name of 3-cyclohexa-1,4-dien-1-ylpropanoic acid (CID 10986432) is 3-cyclohexa-1,4-dien-1-ylpropanoic acid.
What is the SMILES notation for 3-cyclohexa-1,4-dien-1-ylpropanoic acid?
The canonical SMILES for 3-cyclohexa-1,4-dien-1-ylpropanoic acid is O=C(O)CCC1=CCC=CC1.
What is the InChIKey of 3-cyclohexa-1,4-dien-1-ylpropanoic acid?
The InChIKey is UPHVKZUAPKEZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-2,5H,3-4,6-7H2,(H,10,11).
What are the key properties of 3-cyclohexa-1,4-dien-1-ylpropanoic acid?
3-cyclohexa-1,4-dien-1-ylpropanoic acid has a molecular weight of 152.19 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,4-dien-1-ylpropanoic acid is sourced from PubChem (CID 10986432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).