2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile

C19H33NO — CID 169190692

IUPAC2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile
SMILESCO[C@H]1CC[C@H](C)C(C2C[C@H](C(C)C)CCC2CC#N)C1
InChIInChI=1S/C19H33NO/c1-13(2)16-7-6-15(9-10-20)19(11-16)18-12-17(21-4)8-5-14(18)3/h13-19H,5-9,11-12H2,1-4H3/t14-,15?,16+,17-,18?,19?/m0/s1
InChIKeyAYLKQQHJUCTCKI-LQYOXDMMSA-N
MW291.48 g/mol
LogP5.04
Rot. Bonds4

About 2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile

2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile (PubChem CID 169190692) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile
PubChem CID169190692
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile
SMILESCO[C@H]1CC[C@H](C)C(C2C[C@H](C(C)C)CCC2CC#N)C1
InChIInChI=1S/C19H33NO/c1-13(2)16-7-6-15(9-10-20)19(11-16)18-12-17(21-4)8-5-14(18)3/h13-19H,5-9,11-12H2,1-4H3/t14-,15?,16+,17-,18?,19?/m0/s1
InChIKeyAYLKQQHJUCTCKI-LQYOXDMMSA-N
XLogP5.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile 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 2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile?
The IUPAC name of 2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile (CID 169190692) is 2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile?
The canonical SMILES for 2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile is CO[C@H]1CC[C@H](C)C(C2C[C@H](C(C)C)CCC2CC#N)C1.
What is the InChIKey of 2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile?
The InChIKey is AYLKQQHJUCTCKI-LQYOXDMMSA-N. The full InChI is InChI=1S/C19H33NO/c1-13(2)16-7-6-15(9-10-20)19(11-16)18-12-17(21-4)8-5-14(18)3/h13-19H,5-9,11-12H2,1-4H3/t14-,15?,16+,17-,18?,19?/m0/s1.
What are the key properties of 2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile?
2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile has a molecular weight of 291.48 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-[(2S,5S)-5-methoxy-2-methylcyclohexyl]-4-propan-2-ylcyclohexyl]acetonitrile is sourced from PubChem (CID 169190692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).