ethyl 2-(4-oxocyclohexyl)butanoate

C12H20O3 — CID 121318109

IUPACethyl 2-(4-oxocyclohexyl)butanoate
SMILESCCOC(=O)C(CC)C1CCC(=O)CC1
InChIInChI=1S/C12H20O3/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h9,11H,3-8H2,1-2H3
InChIKeyOWBCTQKZGGTHRG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds4

About ethyl 2-(4-oxocyclohexyl)butanoate

ethyl 2-(4-oxocyclohexyl)butanoate (PubChem CID 121318109) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-(4-oxocyclohexyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-oxocyclohexyl)butanoate
PubChem CID121318109
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-(4-oxocyclohexyl)butanoate
SMILESCCOC(=O)C(CC)C1CCC(=O)CC1
InChIInChI=1S/C12H20O3/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h9,11H,3-8H2,1-2H3
InChIKeyOWBCTQKZGGTHRG-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-chlorocyclohexyl)butanoate
CID 174302983
ethyl 2-cyclopropyl-3-sulfanylpropanoate
CID 19767893
4-(1-aminopropyl)cyclohexan-1-one
CID 116941905
1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate
CID 102482179
ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774
ethyl 2-[4-(6-methyl-2-pyridinyl)cyclohexyl]butanoate
CID 142471263
ethyl N-(4-oxocyclohexyl)carbamate
CID 12546192
3-(4-oxocyclohexyl)pentanoic acid
CID 152652607
propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate
CID 174988671
methyl 2-(4-oxocyclohexyl)propanoate
CID 76688325
ethyl 2-cyclohexyl-3-ethoxypropanoate
CID 66831061
ethyl (2S)-2-amino-3,3-dicyclopropylpropanoate
CID 166888475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxocyclohexyl)butanoate?
The IUPAC name of ethyl 2-(4-oxocyclohexyl)butanoate (CID 121318109) is ethyl 2-(4-oxocyclohexyl)butanoate.
What is the SMILES notation for ethyl 2-(4-oxocyclohexyl)butanoate?
The canonical SMILES for ethyl 2-(4-oxocyclohexyl)butanoate is CCOC(=O)C(CC)C1CCC(=O)CC1.
What is the InChIKey of ethyl 2-(4-oxocyclohexyl)butanoate?
The InChIKey is OWBCTQKZGGTHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/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-oxocyclohexyl)butanoate?
ethyl 2-(4-oxocyclohexyl)butanoate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxocyclohexyl)butanoate is sourced from PubChem (CID 121318109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).