ethyl 2-(4-chlorocyclohexyl)butanoate

C12H21ClO2 — CID 174302983

IUPACethyl 2-(4-chlorocyclohexyl)butanoate
SMILESCCOC(=O)C(CC)C1CCC(Cl)CC1
InChIInChI=1S/C12H21ClO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h9-11H,3-8H2,1-2H3
InChIKeyDWQFCLYRHHSYLA-UHFFFAOYSA-N
MW232.75 g/mol
LogP3.37
Rot. Bonds4

About ethyl 2-(4-chlorocyclohexyl)butanoate

ethyl 2-(4-chlorocyclohexyl)butanoate (PubChem CID 174302983) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is ethyl 2-(4-chlorocyclohexyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorocyclohexyl)butanoate
PubChem CID174302983
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-(4-chlorocyclohexyl)butanoate
SMILESCCOC(=O)C(CC)C1CCC(Cl)CC1
InChIInChI=1S/C12H21ClO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h9-11H,3-8H2,1-2H3
InChIKeyDWQFCLYRHHSYLA-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.37
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

ethyl 2-(4-oxocyclohexyl)butanoate
CID 121318109
ethyl 2-cyclopropyl-3-sulfanylpropanoate
CID 19767893
ethyl (2S)-2-amino-3,3-dicyclopropylpropanoate
CID 166888475
ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774
ethyl 2-[4-(6-methyl-2-pyridinyl)cyclohexyl]butanoate
CID 142471263
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 2-cyclopropyl-2-fluoroacetate
CID 171409758
ethyl 2-amino-3-hydroxy-3-(oxan-4-yl)propanoate
CID 66206954
ethyl 2-cyclohexyl-3-ethoxypropanoate
CID 66831061
ethyl 2-cyclohexyl-4-hydroxypentanoate
CID 10466333
ethyl 2-[4-(3-fluoro-2-methoxy-4-pyridinyl)cyclohexyl]butanoate
CID 142471167
ethyl 3-cyclopropyl-2-fluoro-3-hydroxypropanoate
CID 79367296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorocyclohexyl)butanoate?
The IUPAC name of ethyl 2-(4-chlorocyclohexyl)butanoate (CID 174302983) is ethyl 2-(4-chlorocyclohexyl)butanoate.
What is the SMILES notation for ethyl 2-(4-chlorocyclohexyl)butanoate?
The canonical SMILES for ethyl 2-(4-chlorocyclohexyl)butanoate is CCOC(=O)C(CC)C1CCC(Cl)CC1.
What is the InChIKey of ethyl 2-(4-chlorocyclohexyl)butanoate?
The InChIKey is DWQFCLYRHHSYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorocyclohexyl)butanoate?
ethyl 2-(4-chlorocyclohexyl)butanoate has a molecular weight of 232.75 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorocyclohexyl)butanoate is sourced from PubChem (CID 174302983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).