3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid

C11H11ClO4 — CID 101335644

IUPAC3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESO=C1CC(C(=O)O)CC(Cl)=C1C(=O)C1CC1
InChIInChI=1S/C11H11ClO4/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6H,1-4H2,(H,15,16)
InChIKeyNVCQSAGQRKUEJE-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.52
Rot. Bonds3

About 3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid

3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 101335644) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID101335644
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESO=C1CC(C(=O)O)CC(Cl)=C1C(=O)C1CC1
InChIInChI=1S/C11H11ClO4/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6H,1-4H2,(H,15,16)
InChIKeyNVCQSAGQRKUEJE-UHFFFAOYSA-N
XLogP1.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
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

3-Chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
CID 10751969
3-Methyl-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
CID 90290182
Trinexapac-d5
CID 169447527

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid (CID 101335644) is 3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid is O=C1CC(C(=O)O)CC(Cl)=C1C(=O)C1CC1.
What is the InChIKey of 3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is NVCQSAGQRKUEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6H,1-4H2,(H,15,16).
What are the key properties of 3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid?
3-chloro-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 242.66 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-4-(cyclopropanecarbonyl)-5-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 101335644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).