3-(4-oxocyclohexylidene)propanoic acid

C9H12O3 — CID 126845805

IUPAC3-(4-oxocyclohexylidene)propanoic acid
SMILESO=C(O)CC=C1CCC(=O)CC1
InChIInChI=1S/C9H12O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h3H,1-2,4-6H2,(H,11,12)
InChIKeyUOUUOKOKCAIRFE-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.53
Rot. Bonds2

About 3-(4-oxocyclohexylidene)propanoic acid

3-(4-oxocyclohexylidene)propanoic acid (PubChem CID 126845805) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-(4-oxocyclohexylidene)propanoic acid.

Molecular Properties

Compound Name3-(4-oxocyclohexylidene)propanoic acid
PubChem CID126845805
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-(4-oxocyclohexylidene)propanoic acid
SMILESO=C(O)CC=C1CCC(=O)CC1
InChIInChI=1S/C9H12O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h3H,1-2,4-6H2,(H,11,12)
InChIKeyUOUUOKOKCAIRFE-UHFFFAOYSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-oxocyclohexylidene)propanoic acid?
The IUPAC name of 3-(4-oxocyclohexylidene)propanoic acid (CID 126845805) is 3-(4-oxocyclohexylidene)propanoic acid.
What is the SMILES notation for 3-(4-oxocyclohexylidene)propanoic acid?
The canonical SMILES for 3-(4-oxocyclohexylidene)propanoic acid is O=C(O)CC=C1CCC(=O)CC1.
What is the InChIKey of 3-(4-oxocyclohexylidene)propanoic acid?
The InChIKey is UOUUOKOKCAIRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h3H,1-2,4-6H2,(H,11,12).
What are the key properties of 3-(4-oxocyclohexylidene)propanoic acid?
3-(4-oxocyclohexylidene)propanoic acid has a molecular weight of 168.19 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxocyclohexylidene)propanoic acid is sourced from PubChem (CID 126845805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).