ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate

C13H21NO2 — CID 10585190

IUPACethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate
SMILESCCOC(=O)CC1(C#N)C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C13H21NO2/c1-4-16-12(15)8-13(9-14)6-10(2)5-11(3)7-13/h10-11H,4-8H2,1-3H3/t10-,11+,13?
InChIKeyBZJBVDVVQDYVKG-QYJAPNMZSA-N
MW223.32 g/mol
LogP2.91
Rot. Bonds3

About ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate

ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate (PubChem CID 10585190) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate
PubChem CID10585190
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate
SMILESCCOC(=O)CC1(C#N)C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C13H21NO2/c1-4-16-12(15)8-13(9-14)6-10(2)5-11(3)7-13/h10-11H,4-8H2,1-3H3/t10-,11+,13?
InChIKeyBZJBVDVVQDYVKG-QYJAPNMZSA-N
XLogP2.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate (CID 10585190) is ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate is CCOC(=O)CC1(C#N)C[C@H](C)C[C@H](C)C1.
What is the InChIKey of ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate?
The InChIKey is BZJBVDVVQDYVKG-QYJAPNMZSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-16-12(15)8-13(9-14)6-10(2)5-11(3)7-13/h10-11H,4-8H2,1-3H3/t10-,11+,13?.
What are the key properties of ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate?
ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate has a molecular weight of 223.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate is sourced from PubChem (CID 10585190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).