3-(2-oxohexan-3-yloxy)propanenitrile

C9H15NO2 — CID 44720972

IUPAC3-(2-oxohexan-3-yloxy)propanenitrile
SMILESCCCC(OCCC#N)C(C)=O
InChIInChI=1S/C9H15NO2/c1-3-5-9(8(2)11)12-7-4-6-10/h9H,3-5,7H2,1-2H3
InChIKeyCMICFWLFRRPPAZ-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.67
Rot. Bonds6

About 3-(2-oxohexan-3-yloxy)propanenitrile

3-(2-oxohexan-3-yloxy)propanenitrile (PubChem CID 44720972) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-(2-oxohexan-3-yloxy)propanenitrile.

Molecular Properties

Compound Name3-(2-oxohexan-3-yloxy)propanenitrile
PubChem CID44720972
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-(2-oxohexan-3-yloxy)propanenitrile
SMILESCCCC(OCCC#N)C(C)=O
InChIInChI=1S/C9H15NO2/c1-3-5-9(8(2)11)12-7-4-6-10/h9H,3-5,7H2,1-2H3
InChIKeyCMICFWLFRRPPAZ-UHFFFAOYSA-N
XLogP1.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate
CID 143554574
3-(2-methylprop-2-enoxy)hexan-2-one
CID 143554575
3-(4-methylideneheptan-3-yloxy)propanenitrile
CID 156890393
4-methyl-5-oxohexanenitrile
CID 11564477
2-cyanoethyl acetate;ethane
CID 145130643
1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate
CID 135351884
2-oxohexan-3-yl N,N-dimethylcarbamate
CID 135010538
3-ethoxyundecan-2-one
CID 10262699
3-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyhexan-2-one
CID 144994967
2-(2-ethoxyethoxy)pentanoic acid
CID 83037428
ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride
CID 131858881
3-(1-bromoethoxy)propanenitrile
CID 151174182

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxohexan-3-yloxy)propanenitrile?
The IUPAC name of 3-(2-oxohexan-3-yloxy)propanenitrile (CID 44720972) is 3-(2-oxohexan-3-yloxy)propanenitrile.
What is the SMILES notation for 3-(2-oxohexan-3-yloxy)propanenitrile?
The canonical SMILES for 3-(2-oxohexan-3-yloxy)propanenitrile is CCCC(OCCC#N)C(C)=O.
What is the InChIKey of 3-(2-oxohexan-3-yloxy)propanenitrile?
The InChIKey is CMICFWLFRRPPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-5-9(8(2)11)12-7-4-6-10/h9H,3-5,7H2,1-2H3.
What are the key properties of 3-(2-oxohexan-3-yloxy)propanenitrile?
3-(2-oxohexan-3-yloxy)propanenitrile has a molecular weight of 169.22 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxohexan-3-yloxy)propanenitrile is sourced from PubChem (CID 44720972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).