ethyl 3-(2-oxocyclohexyl)butanoate

C12H19O3+ — CID 58785848

IUPACethyl 3-(2-oxocyclohexyl)butanoate
SMILES[CH2+]C(CC(=O)OCC)C1CCCCC1=O
InChIInChI=1S/C12H19O3/c1-3-15-12(14)8-9(2)10-6-4-5-7-11(10)13/h9-10H,2-8H2,1H3/q+1
InChIKeySOXDOFSLPUGJKN-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.15
Rot. Bonds4

About ethyl 3-(2-oxocyclohexyl)butanoate

ethyl 3-(2-oxocyclohexyl)butanoate (PubChem CID 58785848) has the molecular formula C12H19O3+ and a molecular weight of 211.28 g/mol. Its IUPAC name is ethyl 3-(2-oxocyclohexyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(2-oxocyclohexyl)butanoate
PubChem CID58785848
Molecular FormulaC12H19O3+
Molecular Weight211.28 g/mol
Exact Mass211.13
IUPAC Nameethyl 3-(2-oxocyclohexyl)butanoate
SMILES[CH2+]C(CC(=O)OCC)C1CCCCC1=O
InChIInChI=1S/C12H19O3/c1-3-15-12(14)8-9(2)10-6-4-5-7-11(10)13/h9-10H,2-8H2,1H3/q+1
InChIKeySOXDOFSLPUGJKN-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-oxocyclohexyl)butanoate?
The IUPAC name of ethyl 3-(2-oxocyclohexyl)butanoate (CID 58785848) is ethyl 3-(2-oxocyclohexyl)butanoate.
What is the SMILES notation for ethyl 3-(2-oxocyclohexyl)butanoate?
The canonical SMILES for ethyl 3-(2-oxocyclohexyl)butanoate is [CH2+]C(CC(=O)OCC)C1CCCCC1=O.
What is the InChIKey of ethyl 3-(2-oxocyclohexyl)butanoate?
The InChIKey is SOXDOFSLPUGJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3/c1-3-15-12(14)8-9(2)10-6-4-5-7-11(10)13/h9-10H,2-8H2,1H3/q+1.
What are the key properties of ethyl 3-(2-oxocyclohexyl)butanoate?
ethyl 3-(2-oxocyclohexyl)butanoate has a molecular weight of 211.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-oxocyclohexyl)butanoate is sourced from PubChem (CID 58785848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).