3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid

C10H11ClO4 — CID 10751969

IUPAC3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
SMILESCCC(=O)C1=C(Cl)CC(C(=O)O)CC1=O
InChIInChI=1S/C10H11ClO4/c1-2-7(12)9-6(11)3-5(10(14)15)4-8(9)13/h5H,2-4H2,1H3,(H,14,15)
InChIKeyRQZIXCORNNDPFU-UHFFFAOYSA-N
MW230.65 g/mol
LogP1.52
Rot. Bonds3

About 3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid

3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid (PubChem CID 10751969) has the molecular formula C10H11ClO4 and a molecular weight of 230.65 g/mol. Its IUPAC name is 3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
PubChem CID10751969
Molecular FormulaC10H11ClO4
Molecular Weight230.65 g/mol
Exact Mass230.03
IUPAC Name3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
SMILESCCC(=O)C1=C(Cl)CC(C(=O)O)CC1=O
InChIInChI=1S/C10H11ClO4/c1-2-7(12)9-6(11)3-5(10(14)15)4-8(9)13/h5H,2-4H2,1H3,(H,14,15)
InChIKeyRQZIXCORNNDPFU-UHFFFAOYSA-N
XLogP1.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Fasfvfvwlceodn-uhfffaoysa-
CID 15495829
2-(2-Chloro-6-oxocyclohexen-1-yl)acetic acid
CID 20070495
3-Methyl-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
CID 90290182
2,2,4-Trimethyl-5-oxo-3-(3-oxobutyl)cyclohex-3-ene-1-carboxylic acid
CID 14286615
4-Acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 14371523
Grayanotoxin synthesis
CID 70679526
2-Chloro-3-ethylcyclohexene-1-carboxylic acid
CID 81605403
2-Chloro-3,5-dimethylcyclohexene-1-carboxylic acid
CID 81605736
2-Chloro-3,6-dimethylcyclohexene-1-carboxylic acid
CID 81605984
3-Chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid
CID 101335644
2-[3-(Carboxymethyl)-4-methyl-2-oxocyclohex-3-en-1-yl]acetic acid
CID 121224083

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid (CID 10751969) is 3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid is CCC(=O)C1=C(Cl)CC(C(=O)O)CC1=O.
What is the InChIKey of 3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is RQZIXCORNNDPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4/c1-2-7(12)9-6(11)3-5(10(14)15)4-8(9)13/h5H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid?
3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 230.65 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 10751969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).