ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate

C13H21ClO3 — CID 57041187

IUPACethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)C(=O)C(Cl)C1CCCCC1
InChIInChI=1S/C13H21ClO3/c1-3-17-13(16)9(2)12(15)11(14)10-7-5-4-6-8-10/h9-11H,3-8H2,1-2H3
InChIKeyNKCNKKBGMRKLBD-UHFFFAOYSA-N
MW260.76 g/mol
LogP2.94
Rot. Bonds5

About ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate

ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate (PubChem CID 57041187) has the molecular formula C13H21ClO3 and a molecular weight of 260.76 g/mol. Its IUPAC name is ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate
PubChem CID57041187
Molecular FormulaC13H21ClO3
Molecular Weight260.76 g/mol
Exact Mass260.12
IUPAC Nameethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)C(=O)C(Cl)C1CCCCC1
InChIInChI=1S/C13H21ClO3/c1-3-17-13(16)9(2)12(15)11(14)10-7-5-4-6-8-10/h9-11H,3-8H2,1-2H3
InChIKeyNKCNKKBGMRKLBD-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyclopentylpropanoate
CID 10654733
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
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ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774
ethyl 2-cyclohexyl-4-hydroxypentanoate
CID 10466333
ethyl 2-cyclohexyl-3-ethoxypropanoate
CID 66831061
(1-chloro-2-methylbutyl)cycloheptane
CID 130480756
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid
CID 150375972
ethyl 2-(cyclooctylamino)propanoate
CID 61498293
ethyl 2-[[(1S)-1-cyclopentylethyl]amino]propanoate
CID 81393902
ethyl 2-cyclohexyl-2-methylsulfonylacetate
CID 102551218
ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate
CID 99991155

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate (CID 57041187) is ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate is CCOC(=O)C(C)C(=O)C(Cl)C1CCCCC1.
What is the InChIKey of ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate?
The InChIKey is NKCNKKBGMRKLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO3/c1-3-17-13(16)9(2)12(15)11(14)10-7-5-4-6-8-10/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate?
ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate has a molecular weight of 260.76 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate is sourced from PubChem (CID 57041187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).