ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate

C14H23NO2 — CID 12808863

IUPACethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate
SMILESCCOC(=O)C(C#N)C1CC(C)CC(C)(C)C1
InChIInChI=1S/C14H23NO2/c1-5-17-13(16)12(9-15)11-6-10(2)7-14(3,4)8-11/h10-12H,5-8H2,1-4H3
InChIKeyMPZWMQKSVRHUAK-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.15
Rot. Bonds3

About ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate

ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate (PubChem CID 12808863) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate
PubChem CID12808863
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate
SMILESCCOC(=O)C(C#N)C1CC(C)CC(C)(C)C1
InChIInChI=1S/C14H23NO2/c1-5-17-13(16)12(9-15)11-6-10(2)7-14(3,4)8-11/h10-12H,5-8H2,1-4H3
InChIKeyMPZWMQKSVRHUAK-UHFFFAOYSA-N
XLogP3.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate (CID 12808863) is ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate is CCOC(=O)C(C#N)C1CC(C)CC(C)(C)C1.
What is the InChIKey of ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate?
The InChIKey is MPZWMQKSVRHUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-17-13(16)12(9-15)11-6-10(2)7-14(3,4)8-11/h10-12H,5-8H2,1-4H3.
What are the key properties of ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate?
ethyl 2-cyano-2-(3,3,5-trimethylcyclohexyl)acetate has a molecular weight of 237.34 g/mol, XLogP of 3.15, 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-(3,3,5-trimethylcyclohexyl)acetate is sourced from PubChem (CID 12808863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).