ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate

C12H18Cl2O3 — CID 58683853

IUPACethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1C(Cl)CCCC1Cl
InChIInChI=1S/C12H18Cl2O3/c1-2-17-12(16)7-8(15)6-9-10(13)4-3-5-11(9)14/h9-11H,2-7H2,1H3
InChIKeyPKTFUWNXJLWOTO-UHFFFAOYSA-N
MW281.18 g/mol
LogP2.91
Rot. Bonds5

About ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate

ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate (PubChem CID 58683853) has the molecular formula C12H18Cl2O3 and a molecular weight of 281.18 g/mol. Its IUPAC name is ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate
PubChem CID58683853
Molecular FormulaC12H18Cl2O3
Molecular Weight281.18 g/mol
Exact Mass280.06
IUPAC Nameethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1C(Cl)CCCC1Cl
InChIInChI=1S/C12H18Cl2O3/c1-2-17-12(16)7-8(15)6-9-10(13)4-3-5-11(9)14/h9-11H,2-7H2,1H3
InChIKeyPKTFUWNXJLWOTO-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 52.91
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 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate
CID 90220571
ethyl 3-oxo-4-(2-oxocyclopentyl)butanoate
CID 11275876
ethyl 3-[cyclobutyl(methyl)amino]-3-oxopropanoate
CID 115138534
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
ethyl 2,3-dichlorocyclohexane-1-carboxylate
CID 174393055
ethyl 6-cyclohexyl-3-oxohexanoate
CID 101146928
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
CID 60723053
ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-1-methylpiperidin-2-yl]acetate
CID 66591598
propyl 4-cyclopropyl-3-oxobutanoate
CID 139840046
ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate
CID 113249316

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate (CID 58683853) is ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate is CCOC(=O)CC(=O)CC1C(Cl)CCCC1Cl.
What is the InChIKey of ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate?
The InChIKey is PKTFUWNXJLWOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2O3/c1-2-17-12(16)7-8(15)6-9-10(13)4-3-5-11(9)14/h9-11H,2-7H2,1H3.
What are the key properties of ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate?
ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate has a molecular weight of 281.18 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-dichlorocyclohexyl)-3-oxobutanoate is sourced from PubChem (CID 58683853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).