4,4-dimethylhex-5-enenitrile

C8H13N — CID 14738112

IUPAC4,4-dimethylhex-5-enenitrile
SMILESC=CC(C)(C)CCC#N
InChIInChI=1S/C8H13N/c1-4-8(2,3)6-5-7-9/h4H,1,5-6H2,2-3H3
InChIKeyBHDRLNDMONOPOD-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.50
Rot. Bonds3

About 4,4-dimethylhex-5-enenitrile

4,4-dimethylhex-5-enenitrile (PubChem CID 14738112) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 4,4-dimethylhex-5-enenitrile.

Molecular Properties

Compound Name4,4-dimethylhex-5-enenitrile
PubChem CID14738112
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name4,4-dimethylhex-5-enenitrile
SMILESC=CC(C)(C)CCC#N
InChIInChI=1S/C8H13N/c1-4-8(2,3)6-5-7-9/h4H,1,5-6H2,2-3H3
InChIKeyBHDRLNDMONOPOD-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Pentenenitrile, 2,2-diethyl-
CID 101020
2,2-Dimethylpent-4-enenitrile
CID 264216
2,2,4-Trimethylpent-4-enenitrile
CID 14742070
2-Methylhept-6-enenitrile
CID 14381060
2,2-Dimethylhex-5-enenitrile
CID 13087938
3,3-Dimethylpent-4-enenitrile
CID 20199852
3-Ethenylpentane-1,3,5-tricarbonitrile
CID 117669625
2-Ethenylhexanenitrile
CID 90953191
2-Methyl-2-prop-2-enylpent-4-enenitrile
CID 13886841
2,2-Bis(prop-2-enyl)propanedinitrile
CID 14449956
3,5,5-Trimethylhept-6-enenitrile
CID 126715998
2,2-Bis(prop-2-enyl)pent-4-enenitrile
CID 51051372

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhex-5-enenitrile?
The IUPAC name of 4,4-dimethylhex-5-enenitrile (CID 14738112) is 4,4-dimethylhex-5-enenitrile.
What is the SMILES notation for 4,4-dimethylhex-5-enenitrile?
The canonical SMILES for 4,4-dimethylhex-5-enenitrile is C=CC(C)(C)CCC#N.
What is the InChIKey of 4,4-dimethylhex-5-enenitrile?
The InChIKey is BHDRLNDMONOPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-4-8(2,3)6-5-7-9/h4H,1,5-6H2,2-3H3.
What are the key properties of 4,4-dimethylhex-5-enenitrile?
4,4-dimethylhex-5-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhex-5-enenitrile is sourced from PubChem (CID 14738112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).