[(3R,4S)-4-cyanohexan-3-yl] acetate

C9H15NO2 — CID 15417614

IUPAC[(3R,4S)-4-cyanohexan-3-yl] acetate
SMILESCC[C@@H](C#N)[C@@H](CC)OC(C)=O
InChIInChI=1S/C9H15NO2/c1-4-8(6-10)9(5-2)12-7(3)11/h8-9H,4-5H2,1-3H3/t8-,9+/m0/s1
InChIKeyBXTRDXUWPAUAOS-DTWKUNHWSA-N
MW169.22 g/mol
LogP1.88
Rot. Bonds4

About [(3R,4S)-4-cyanohexan-3-yl] acetate

[(3R,4S)-4-cyanohexan-3-yl] acetate (PubChem CID 15417614) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is [(3R,4S)-4-cyanohexan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-cyanohexan-3-yl] acetate
PubChem CID15417614
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name[(3R,4S)-4-cyanohexan-3-yl] acetate
SMILESCC[C@@H](C#N)[C@@H](CC)OC(C)=O
InChIInChI=1S/C9H15NO2/c1-4-8(6-10)9(5-2)12-7(3)11/h8-9H,4-5H2,1-3H3/t8-,9+/m0/s1
InChIKeyBXTRDXUWPAUAOS-DTWKUNHWSA-N
XLogP1.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R,4S)-4-cyanohexan-3-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3R)-2-bromopentan-3-yl] acetate
CID 139645708
(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate
CID 603543
[(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate
CID 11081029
[(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate
CID 91751771
[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate
CID 7037283
methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate
CID 11831626
2-(1-acetyloxypropyl)-3-methylbutanedioic acid
CID 58640823
(1-cyano-1,4-dimethoxypentan-3-yl) acetate
CID 547756
[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate
CID 163210243
[(1R)-4-bromo-1-cyanobutyl] acetate
CID 102294115
1-silylpropyl acetate
CID 173180610
1-hydroxypropyl acetate
CID 21275092

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-cyanohexan-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-cyanohexan-3-yl] acetate (CID 15417614) is [(3R,4S)-4-cyanohexan-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-cyanohexan-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-cyanohexan-3-yl] acetate is CC[C@@H](C#N)[C@@H](CC)OC(C)=O.
What is the InChIKey of [(3R,4S)-4-cyanohexan-3-yl] acetate?
The InChIKey is BXTRDXUWPAUAOS-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-8(6-10)9(5-2)12-7(3)11/h8-9H,4-5H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of [(3R,4S)-4-cyanohexan-3-yl] acetate?
[(3R,4S)-4-cyanohexan-3-yl] acetate has a molecular weight of 169.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-cyanohexan-3-yl] acetate is sourced from PubChem (CID 15417614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).