chloromethyl 4-cyclohexyl-3-oxobutanoate

C11H17ClO3 — CID 142768938

IUPACchloromethyl 4-cyclohexyl-3-oxobutanoate
SMILESO=C(CC(=O)OCCl)CC1CCCCC1
InChIInChI=1S/C11H17ClO3/c12-8-15-11(14)7-10(13)6-9-4-2-1-3-5-9/h9H,1-8H2
InChIKeyLTAWDZWFUDZEJV-UHFFFAOYSA-N
MW232.71 g/mol
LogP2.66
Rot. Bonds5

About chloromethyl 4-cyclohexyl-3-oxobutanoate

chloromethyl 4-cyclohexyl-3-oxobutanoate (PubChem CID 142768938) has the molecular formula C11H17ClO3 and a molecular weight of 232.71 g/mol. Its IUPAC name is chloromethyl 4-cyclohexyl-3-oxobutanoate.

Molecular Properties

Compound Namechloromethyl 4-cyclohexyl-3-oxobutanoate
PubChem CID142768938
Molecular FormulaC11H17ClO3
Molecular Weight232.71 g/mol
Exact Mass232.09
IUPAC Namechloromethyl 4-cyclohexyl-3-oxobutanoate
SMILESO=C(CC(=O)OCCl)CC1CCCCC1
InChIInChI=1S/C11H17ClO3/c12-8-15-11(14)7-10(13)6-9-4-2-1-3-5-9/h9H,1-8H2
InChIKeyLTAWDZWFUDZEJV-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 52.66
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

propyl 4-cyclopropyl-3-oxobutanoate
CID 139840046
4-chloro-1-cyclopentylbutan-2-one
CID 57105586
1-cyclopentyl-3-(cyclopropylmethylamino)propan-2-one
CID 116557677
1-cyclohexyl-5,5-dimethylhexane-2,4-dione
CID 14227231
ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate
CID 90220571
2-cyclodecylacetamide
CID 150110792
cyclohexylmethyl 3-oxohex-5-enoate
CID 89082849
bis(2-cyclopentylethyl) propanedioate
CID 67140627
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
3-(cyclohexylmethoxy)-3-oxopropanoic acid
CID 19378623
ethyl 6-cyclohexyl-3-oxohexanoate
CID 101146928
[4-[(2-cyclohexylacetyl)oxymethoxy]cyclohexyl]oxymethyl 2-cyclohexylacetate
CID 153456033

Frequently Asked Questions

What is the IUPAC name of chloromethyl 4-cyclohexyl-3-oxobutanoate?
The IUPAC name of chloromethyl 4-cyclohexyl-3-oxobutanoate (CID 142768938) is chloromethyl 4-cyclohexyl-3-oxobutanoate.
What is the SMILES notation for chloromethyl 4-cyclohexyl-3-oxobutanoate?
The canonical SMILES for chloromethyl 4-cyclohexyl-3-oxobutanoate is O=C(CC(=O)OCCl)CC1CCCCC1.
What is the InChIKey of chloromethyl 4-cyclohexyl-3-oxobutanoate?
The InChIKey is LTAWDZWFUDZEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO3/c12-8-15-11(14)7-10(13)6-9-4-2-1-3-5-9/h9H,1-8H2.
What are the key properties of chloromethyl 4-cyclohexyl-3-oxobutanoate?
chloromethyl 4-cyclohexyl-3-oxobutanoate has a molecular weight of 232.71 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 4-cyclohexyl-3-oxobutanoate is sourced from PubChem (CID 142768938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).