4-acetyl-4-butylheptanedinitrile

C13H20N2O — CID 12659735

IUPAC4-acetyl-4-butylheptanedinitrile
SMILESCCCCC(CCC#N)(CCC#N)C(C)=O
InChIInChI=1S/C13H20N2O/c1-3-4-7-13(12(2)16,8-5-10-14)9-6-11-15/h3-9H2,1-2H3
InChIKeyJXYZLVAZJYJFHB-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.36
Rot. Bonds8

About 4-acetyl-4-butylheptanedinitrile

4-acetyl-4-butylheptanedinitrile (PubChem CID 12659735) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-acetyl-4-butylheptanedinitrile.

Molecular Properties

Compound Name4-acetyl-4-butylheptanedinitrile
PubChem CID12659735
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name4-acetyl-4-butylheptanedinitrile
SMILESCCCCC(CCC#N)(CCC#N)C(C)=O
InChIInChI=1S/C13H20N2O/c1-3-4-7-13(12(2)16,8-5-10-14)9-6-11-15/h3-9H2,1-2H3
InChIKeyJXYZLVAZJYJFHB-UHFFFAOYSA-N
XLogP3.36
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-4-octylheptanedinitrile
CID 12729423
2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide
CID 13163890
4-acetyl-4-heptylheptanedioic acid
CID 12659744
2,2-diethylhexanoic acid;nickel
CID 174321081
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
3-butyl-3-hydroxyheptan-2-one
CID 11521205
3-hydroxy-3-(hydroxymethyl)heptan-2-one
CID 118643161
2-acetyl-2-methyldecanenitrile
CID 65395667
3-amino-3-butylheptan-2-one
CID 59925813
2-amino-2-cyanohexanamide
CID 174604442
4-oxododecanenitrile
CID 10943401
5-propylnonan-5-ylphosphonic acid
CID 19438491

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-butylheptanedinitrile?
The IUPAC name of 4-acetyl-4-butylheptanedinitrile (CID 12659735) is 4-acetyl-4-butylheptanedinitrile.
What is the SMILES notation for 4-acetyl-4-butylheptanedinitrile?
The canonical SMILES for 4-acetyl-4-butylheptanedinitrile is CCCCC(CCC#N)(CCC#N)C(C)=O.
What is the InChIKey of 4-acetyl-4-butylheptanedinitrile?
The InChIKey is JXYZLVAZJYJFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-3-4-7-13(12(2)16,8-5-10-14)9-6-11-15/h3-9H2,1-2H3.
What are the key properties of 4-acetyl-4-butylheptanedinitrile?
4-acetyl-4-butylheptanedinitrile has a molecular weight of 220.32 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-butylheptanedinitrile is sourced from PubChem (CID 12659735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).