ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate

C12H17NO3 — CID 10585178

IUPACethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCC#N)CCCCC1=O
InChIInChI=1S/C12H17NO3/c1-2-16-11(15)12(8-5-9-13)7-4-3-6-10(12)14/h2-8H2,1H3
InChIKeyJPLIBLZLHLCMQS-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.98
Rot. Bonds4

About ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate

ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 10585178) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate
PubChem CID10585178
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCC#N)CCCCC1=O
InChIInChI=1S/C12H17NO3/c1-2-16-11(15)12(8-5-9-13)7-4-3-6-10(12)14/h2-8H2,1H3
InChIKeyJPLIBLZLHLCMQS-UHFFFAOYSA-N
XLogP1.98
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate (CID 10585178) is ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(CCC#N)CCCCC1=O.
What is the InChIKey of ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is JPLIBLZLHLCMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-16-11(15)12(8-5-9-13)7-4-3-6-10(12)14/h2-8H2,1H3.
What are the key properties of ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyanoethyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10585178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).