3-oxo-2-propan-2-yl-4-propylheptanenitrile

C13H23NO — CID 82984267

IUPAC3-oxo-2-propan-2-yl-4-propylheptanenitrile
SMILESCCCC(CCC)C(=O)C(C#N)C(C)C
InChIInChI=1S/C13H23NO/c1-5-7-11(8-6-2)13(15)12(9-14)10(3)4/h10-12H,5-8H2,1-4H3
InChIKeyATAMPVDPLGQBKD-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.57
Rot. Bonds7

About 3-oxo-2-propan-2-yl-4-propylheptanenitrile

3-oxo-2-propan-2-yl-4-propylheptanenitrile (PubChem CID 82984267) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-oxo-2-propan-2-yl-4-propylheptanenitrile.

Molecular Properties

Compound Name3-oxo-2-propan-2-yl-4-propylheptanenitrile
PubChem CID82984267
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-oxo-2-propan-2-yl-4-propylheptanenitrile
SMILESCCCC(CCC)C(=O)C(C#N)C(C)C
InChIInChI=1S/C13H23NO/c1-5-7-11(8-6-2)13(15)12(9-14)10(3)4/h10-12H,5-8H2,1-4H3
InChIKeyATAMPVDPLGQBKD-UHFFFAOYSA-N
XLogP3.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-cyano-3-propan-2-ylhexanoate
CID 54152185
(2S,4R)-2,4-dicyano-3-propylpentanediamide
CID 92532958
cyanomethyl 2-propylpentanoate
CID 140799201
N-(2-cyanopropyl)-2-propylpentanamide
CID 115532839
2-cyano-N-(4-hydroxybutyl)-3-methylbutanamide
CID 106842207
3-oxo-4-propylheptanenitrile
CID 82984495
4-(2-fluoroethyl)-2-methylheptan-3-one
CID 166106889
2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985348
2-propylpentanoyl 2-propylpentanoate
CID 10923624
2-cyano-N-(2,3,3-trimethylbutyl)pentanamide
CID 83141331
2-cyano-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbutanamide
CID 114164878
(6S)-4,6-dimethylnonan-5-one
CID 177467625

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-propan-2-yl-4-propylheptanenitrile?
The IUPAC name of 3-oxo-2-propan-2-yl-4-propylheptanenitrile (CID 82984267) is 3-oxo-2-propan-2-yl-4-propylheptanenitrile.
What is the SMILES notation for 3-oxo-2-propan-2-yl-4-propylheptanenitrile?
The canonical SMILES for 3-oxo-2-propan-2-yl-4-propylheptanenitrile is CCCC(CCC)C(=O)C(C#N)C(C)C.
What is the InChIKey of 3-oxo-2-propan-2-yl-4-propylheptanenitrile?
The InChIKey is ATAMPVDPLGQBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-7-11(8-6-2)13(15)12(9-14)10(3)4/h10-12H,5-8H2,1-4H3.
What are the key properties of 3-oxo-2-propan-2-yl-4-propylheptanenitrile?
3-oxo-2-propan-2-yl-4-propylheptanenitrile has a molecular weight of 209.33 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-propan-2-yl-4-propylheptanenitrile is sourced from PubChem (CID 82984267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).