(E)-5,5-dimethylhex-3-enenitrile

C8H13N — CID 638379

IUPAC(E)-5,5-dimethylhex-3-enenitrile
SMILESCC(C)(C)/C=C/CC#N
InChIInChI=1S/C8H13N/c1-8(2,3)6-4-5-7-9/h4,6H,5H2,1-3H3/b6-4+
InChIKeyXUWCVMSAQSVPLD-GQCTYLIASA-N
MW123.20 g/mol
LogP2.50
Rot. Bonds1

About (E)-5,5-dimethylhex-3-enenitrile

(E)-5,5-dimethylhex-3-enenitrile (PubChem CID 638379) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (E)-5,5-dimethylhex-3-enenitrile.

Molecular Properties

Compound Name(E)-5,5-dimethylhex-3-enenitrile
PubChem CID638379
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(E)-5,5-dimethylhex-3-enenitrile
SMILESCC(C)(C)/C=C/CC#N
InChIInChI=1S/C8H13N/c1-8(2,3)6-4-5-7-9/h4,6H,5H2,1-3H3/b6-4+
InChIKeyXUWCVMSAQSVPLD-GQCTYLIASA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of (E)-5,5-dimethylhex-3-enenitrile?
The IUPAC name of (E)-5,5-dimethylhex-3-enenitrile (CID 638379) is (E)-5,5-dimethylhex-3-enenitrile.
What is the SMILES notation for (E)-5,5-dimethylhex-3-enenitrile?
The canonical SMILES for (E)-5,5-dimethylhex-3-enenitrile is CC(C)(C)/C=C/CC#N.
What is the InChIKey of (E)-5,5-dimethylhex-3-enenitrile?
The InChIKey is XUWCVMSAQSVPLD-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13N/c1-8(2,3)6-4-5-7-9/h4,6H,5H2,1-3H3/b6-4+.
What are the key properties of (E)-5,5-dimethylhex-3-enenitrile?
(E)-5,5-dimethylhex-3-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dimethylhex-3-enenitrile is sourced from PubChem (CID 638379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).