ethyl 2-cyano-2-(1-methylcyclohexyl)acetate

C12H19NO2 — CID 530301

IUPACethyl 2-cyano-2-(1-methylcyclohexyl)acetate
SMILESCCOC(=O)C(C#N)C1(C)CCCCC1
InChIInChI=1S/C12H19NO2/c1-3-15-11(14)10(9-13)12(2)7-5-4-6-8-12/h10H,3-8H2,1-2H3
InChIKeyROHCCJIABRKISQ-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.66
Rot. Bonds3

About ethyl 2-cyano-2-(1-methylcyclohexyl)acetate

ethyl 2-cyano-2-(1-methylcyclohexyl)acetate (PubChem CID 530301) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-cyano-2-(1-methylcyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(1-methylcyclohexyl)acetate
PubChem CID530301
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 2-cyano-2-(1-methylcyclohexyl)acetate
SMILESCCOC(=O)C(C#N)C1(C)CCCCC1
InChIInChI=1S/C12H19NO2/c1-3-15-11(14)10(9-13)12(2)7-5-4-6-8-12/h10H,3-8H2,1-2H3
InChIKeyROHCCJIABRKISQ-UHFFFAOYSA-N
XLogP2.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(1-methylcyclohexyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(1-methylcyclohexyl)acetate (CID 530301) is ethyl 2-cyano-2-(1-methylcyclohexyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(1-methylcyclohexyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(1-methylcyclohexyl)acetate is CCOC(=O)C(C#N)C1(C)CCCCC1.
What is the InChIKey of ethyl 2-cyano-2-(1-methylcyclohexyl)acetate?
The InChIKey is ROHCCJIABRKISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-15-11(14)10(9-13)12(2)7-5-4-6-8-12/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(1-methylcyclohexyl)acetate?
ethyl 2-cyano-2-(1-methylcyclohexyl)acetate has a molecular weight of 209.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(1-methylcyclohexyl)acetate is sourced from PubChem (CID 530301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).