ethyl 4-chlorocyclohexane-1-carboxylate

C9H15ClO2 — CID 44558677

IUPACethyl 4-chlorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Cl)CC1
InChIInChI=1S/C9H15ClO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8H,2-6H2,1H3
InChIKeyJYIMZQQFYZAGGX-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.35
Rot. Bonds2

About ethyl 4-chlorocyclohexane-1-carboxylate

ethyl 4-chlorocyclohexane-1-carboxylate (PubChem CID 44558677) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is ethyl 4-chlorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-chlorocyclohexane-1-carboxylate
PubChem CID44558677
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Nameethyl 4-chlorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Cl)CC1
InChIInChI=1S/C9H15ClO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8H,2-6H2,1H3
InChIKeyJYIMZQQFYZAGGX-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate
CID 89113867
ethyl 4-(methylaminomethyl)cyclohexane-1-carboxylate
CID 20757661
ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
CID 161494785
(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide
CID 58512073
ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate
CID 59569173
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate
CID 60933173
ethyl 4-(2-aminoethyl)cyclohexane-1-carboxylate;hydrochloride
CID 170913628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chlorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-chlorocyclohexane-1-carboxylate (CID 44558677) is ethyl 4-chlorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-chlorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-chlorocyclohexane-1-carboxylate is CCOC(=O)C1CCC(Cl)CC1.
What is the InChIKey of ethyl 4-chlorocyclohexane-1-carboxylate?
The InChIKey is JYIMZQQFYZAGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 4-chlorocyclohexane-1-carboxylate?
ethyl 4-chlorocyclohexane-1-carboxylate has a molecular weight of 190.67 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chlorocyclohexane-1-carboxylate is sourced from PubChem (CID 44558677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).