cyclohex-2-en-1-yl 2,2-dichloropropanoate

C9H12Cl2O2 — CID 130620376

IUPACcyclohex-2-en-1-yl 2,2-dichloropropanoate
SMILESCC(Cl)(Cl)C(=O)OC1C=CCCC1
InChIInChI=1S/C9H12Cl2O2/c1-9(10,11)8(12)13-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyRKAIEICNRAKYHI-UHFFFAOYSA-N
MW223.10 g/mol
LogP2.83
Rot. Bonds2

About cyclohex-2-en-1-yl 2,2-dichloropropanoate

cyclohex-2-en-1-yl 2,2-dichloropropanoate (PubChem CID 130620376) has the molecular formula C9H12Cl2O2 and a molecular weight of 223.10 g/mol. Its IUPAC name is cyclohex-2-en-1-yl 2,2-dichloropropanoate.

Molecular Properties

Compound Namecyclohex-2-en-1-yl 2,2-dichloropropanoate
PubChem CID130620376
Molecular FormulaC9H12Cl2O2
Molecular Weight223.10 g/mol
Exact Mass222.02
IUPAC Namecyclohex-2-en-1-yl 2,2-dichloropropanoate
SMILESCC(Cl)(Cl)C(=O)OC1C=CCCC1
InChIInChI=1S/C9H12Cl2O2/c1-9(10,11)8(12)13-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyRKAIEICNRAKYHI-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclohex-2-en-1-yl 2,2-dichloropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-yl 2,2-dichloropropanoate?
The IUPAC name of cyclohex-2-en-1-yl 2,2-dichloropropanoate (CID 130620376) is cyclohex-2-en-1-yl 2,2-dichloropropanoate.
What is the SMILES notation for cyclohex-2-en-1-yl 2,2-dichloropropanoate?
The canonical SMILES for cyclohex-2-en-1-yl 2,2-dichloropropanoate is CC(Cl)(Cl)C(=O)OC1C=CCCC1.
What is the InChIKey of cyclohex-2-en-1-yl 2,2-dichloropropanoate?
The InChIKey is RKAIEICNRAKYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c1-9(10,11)8(12)13-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3.
What are the key properties of cyclohex-2-en-1-yl 2,2-dichloropropanoate?
cyclohex-2-en-1-yl 2,2-dichloropropanoate has a molecular weight of 223.10 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl 2,2-dichloropropanoate is sourced from PubChem (CID 130620376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).