2,2-bis(prop-2-enyl)heptanenitrile

C13H21N — CID 87904800

IUPAC2,2-bis(prop-2-enyl)heptanenitrile
SMILESC=CCC(C#N)(CC=C)CCCCC
InChIInChI=1S/C13H21N/c1-4-7-8-11-13(12-14,9-5-2)10-6-3/h5-6H,2-4,7-11H2,1H3
InChIKeySPHMKFMEZWRDPS-UHFFFAOYSA-N
MW191.32 g/mol
LogP4.23
Rot. Bonds8

About 2,2-bis(prop-2-enyl)heptanenitrile

2,2-bis(prop-2-enyl)heptanenitrile (PubChem CID 87904800) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 2,2-bis(prop-2-enyl)heptanenitrile.

Molecular Properties

Compound Name2,2-bis(prop-2-enyl)heptanenitrile
PubChem CID87904800
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name2,2-bis(prop-2-enyl)heptanenitrile
SMILESC=CCC(C#N)(CC=C)CCCCC
InChIInChI=1S/C13H21N/c1-4-7-8-11-13(12-14,9-5-2)10-6-3/h5-6H,2-4,7-11H2,1H3
InChIKeySPHMKFMEZWRDPS-UHFFFAOYSA-N
XLogP4.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-2-icos-19-enyldocos-21-enenitrile
CID 101479739
2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile
CID 137470419
non-1-ene-4,4-diol
CID 87592774
2-(2-methoxyethyl)-2-prop-2-enylpent-4-enenitrile
CID 174183391
4-chloro-4-prop-2-enylhexadec-1-ene
CID 88822813
dodecane-5,5,6,6-tetracarbonitrile
CID 88846112
azane;4,4-dimethylhenicos-1-ene;hydrochloride
CID 174854097
4-prop-2-enylpentadec-1-en-4-amine;hydrobromide
CID 175561097
2-pentyl-2-prop-2-enylpropane-1,3-diol
CID 87313857
4-methyl-4-methylselanyldec-1-ene
CID 13321274
4,4-diethoxytridec-1-ene
CID 150818454
2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile
CID 174183378

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enyl)heptanenitrile?
The IUPAC name of 2,2-bis(prop-2-enyl)heptanenitrile (CID 87904800) is 2,2-bis(prop-2-enyl)heptanenitrile.
What is the SMILES notation for 2,2-bis(prop-2-enyl)heptanenitrile?
The canonical SMILES for 2,2-bis(prop-2-enyl)heptanenitrile is C=CCC(C#N)(CC=C)CCCCC.
What is the InChIKey of 2,2-bis(prop-2-enyl)heptanenitrile?
The InChIKey is SPHMKFMEZWRDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-4-7-8-11-13(12-14,9-5-2)10-6-3/h5-6H,2-4,7-11H2,1H3.
What are the key properties of 2,2-bis(prop-2-enyl)heptanenitrile?
2,2-bis(prop-2-enyl)heptanenitrile has a molecular weight of 191.32 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enyl)heptanenitrile is sourced from PubChem (CID 87904800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).