ethyl (6S)-6-chlorocyclohexene-1-carboxylate

C9H13ClO2 — CID 124705412

IUPACethyl (6S)-6-chlorocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCC[C@@H]1Cl
InChIInChI=1S/C9H13ClO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h5,8H,2-4,6H2,1H3/t8-/m0/s1
InChIKeyKUNZLSLWQMIZLE-QMMMGPOBSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds2

About ethyl (6S)-6-chlorocyclohexene-1-carboxylate

ethyl (6S)-6-chlorocyclohexene-1-carboxylate (PubChem CID 124705412) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is ethyl (6S)-6-chlorocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-chlorocyclohexene-1-carboxylate
PubChem CID124705412
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Nameethyl (6S)-6-chlorocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCC[C@@H]1Cl
InChIInChI=1S/C9H13ClO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h5,8H,2-4,6H2,1H3/t8-/m0/s1
InChIKeyKUNZLSLWQMIZLE-QMMMGPOBSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (6S)-6-chlorocyclohexene-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (5R)-5-(2-hydroxyethyl)cyclopentene-1-carboxylate
CID 139653519
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
ethyl 6-carbamoyl-5-methylcyclohexene-1-carboxylate
CID 57225543
ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate
CID 22026134
ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 87625798
ethyl 6-[(3-chlorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11624336
ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567326
ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 122519867
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl 6-(1,3-thiazol-2-ylsulfamoyl)cyclohexene-1-carboxylate
CID 11616678

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-chlorocyclohexene-1-carboxylate?
The IUPAC name of ethyl (6S)-6-chlorocyclohexene-1-carboxylate (CID 124705412) is ethyl (6S)-6-chlorocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6S)-6-chlorocyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6S)-6-chlorocyclohexene-1-carboxylate is CCOC(=O)C1=CCCC[C@@H]1Cl.
What is the InChIKey of ethyl (6S)-6-chlorocyclohexene-1-carboxylate?
The InChIKey is KUNZLSLWQMIZLE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h5,8H,2-4,6H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (6S)-6-chlorocyclohexene-1-carboxylate?
ethyl (6S)-6-chlorocyclohexene-1-carboxylate has a molecular weight of 188.65 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-chlorocyclohexene-1-carboxylate is sourced from PubChem (CID 124705412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).