2-butylheptanedinitrile

C11H18N2 — CID 175152726

IUPAC2-butylheptanedinitrile
SMILESCCCCC(C#N)CCCCC#N
InChIInChI=1S/C11H18N2/c1-2-3-7-11(10-13)8-5-4-6-9-12/h11H,2-8H2,1H3
InChIKeyDKRWIMZWKVBZCX-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.40
Rot. Bonds7

About 2-butylheptanedinitrile

2-butylheptanedinitrile (PubChem CID 175152726) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-butylheptanedinitrile.

Molecular Properties

Compound Name2-butylheptanedinitrile
PubChem CID175152726
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-butylheptanedinitrile
SMILESCCCCC(C#N)CCCCC#N
InChIInChI=1S/C11H18N2/c1-2-3-7-11(10-13)8-5-4-6-9-12/h11H,2-8H2,1H3
InChIKeyDKRWIMZWKVBZCX-UHFFFAOYSA-N
XLogP3.40
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
(3S)-heptane-1,3,7-tricarbonitrile
CID 167132993
2-propylhexadecanenitrile
CID 54538320
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
6-hexyltridecanenitrile
CID 129015600
21-methylhentriacontanenitrile
CID 527382
2-(chloromethyl)hexanenitrile
CID 63215232
21,25-dimethylhentriacontanenitrile
CID 527376
dodecane-1,3,6,9,12-pentacarbonitrile
CID 170446647
undecane-1,3,6,9,11-pentacarbonitrile
CID 170446650

Frequently Asked Questions

What is the IUPAC name of 2-butylheptanedinitrile?
The IUPAC name of 2-butylheptanedinitrile (CID 175152726) is 2-butylheptanedinitrile.
What is the SMILES notation for 2-butylheptanedinitrile?
The canonical SMILES for 2-butylheptanedinitrile is CCCCC(C#N)CCCCC#N.
What is the InChIKey of 2-butylheptanedinitrile?
The InChIKey is DKRWIMZWKVBZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-3-7-11(10-13)8-5-4-6-9-12/h11H,2-8H2,1H3.
What are the key properties of 2-butylheptanedinitrile?
2-butylheptanedinitrile has a molecular weight of 178.28 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylheptanedinitrile is sourced from PubChem (CID 175152726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).