3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate

C14H21NO3 — CID 46218234

IUPAC3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate
SMILESCC(=O)OCCC[C@H]1C(=O)C[C@H](C)C[C@H]1CC#N
InChIInChI=1S/C14H21NO3/c1-10-8-12(5-6-15)13(14(17)9-10)4-3-7-18-11(2)16/h10,12-13H,3-5,7-9H2,1-2H3/t10-,12-,13-/m1/s1
InChIKeyDDRWIFRCTHHXHL-RAIGVLPGSA-N
MW251.33 g/mol
LogP2.47
Rot. Bonds5

About 3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate

3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate (PubChem CID 46218234) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate.

Molecular Properties

Compound Name3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate
PubChem CID46218234
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate
SMILESCC(=O)OCCC[C@H]1C(=O)C[C@H](C)C[C@H]1CC#N
InChIInChI=1S/C14H21NO3/c1-10-8-12(5-6-15)13(14(17)9-10)4-3-7-18-11(2)16/h10,12-13H,3-5,7-9H2,1-2H3/t10-,12-,13-/m1/s1
InChIKeyDDRWIFRCTHHXHL-RAIGVLPGSA-N
XLogP2.47
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl 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 3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate?
The IUPAC name of 3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate (CID 46218234) is 3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate.
What is the SMILES notation for 3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate?
The canonical SMILES for 3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate is CC(=O)OCCC[C@H]1C(=O)C[C@H](C)C[C@H]1CC#N.
What is the InChIKey of 3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate?
The InChIKey is DDRWIFRCTHHXHL-RAIGVLPGSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-8-12(5-6-15)13(14(17)9-10)4-3-7-18-11(2)16/h10,12-13H,3-5,7-9H2,1-2H3/t10-,12-,13-/m1/s1.
What are the key properties of 3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate?
3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate has a molecular weight of 251.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4R)-2-(cyanomethyl)-4-methyl-6-oxocyclohexyl]propyl acetate is sourced from PubChem (CID 46218234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).