3,4,4-trimethylhex-2-enenitrile

C9H15N — CID 54137372

IUPAC3,4,4-trimethylhex-2-enenitrile
SMILESCCC(C)(C)C(C)=CC#N
InChIInChI=1S/C9H15N/c1-5-9(3,4)8(2)6-7-10/h6H,5H2,1-4H3
InChIKeyNYQSYTZOJTXCPU-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.89
Rot. Bonds2

About 3,4,4-trimethylhex-2-enenitrile

3,4,4-trimethylhex-2-enenitrile (PubChem CID 54137372) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3,4,4-trimethylhex-2-enenitrile.

Molecular Properties

Compound Name3,4,4-trimethylhex-2-enenitrile
PubChem CID54137372
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3,4,4-trimethylhex-2-enenitrile
SMILESCCC(C)(C)C(C)=CC#N
InChIInChI=1S/C9H15N/c1-5-9(3,4)8(2)6-7-10/h6H,5H2,1-4H3
InChIKeyNYQSYTZOJTXCPU-UHFFFAOYSA-N
XLogP2.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Neral nitrile
CID 1551245
Geranonitrile
CID 1551246
3,7-Dimethyl-2,6-nonadienenitrile
CID 112446
Geranyl nitrile
CID 21768
Acetonitrile, 2-(2,4,4-trimethylcyclopentylidene)-
CID 67064889
4,8-Decadienenitrile, 2,2,5,9-tetramethyl-
CID 94008
1,3-Cyclohexadiene-1-carbonitrile, 2,6,6-trimethyl-
CID 3085728
3,7-Dimethyl-2,6-nonadienenitrile, (2E,6E)-
CID 6389904
(E)-3,4,4-trimethylpent-2-enenitrile
CID 13096539
2,2,5-Trimethylhex-4-enenitrile
CID 13283416
3,7-Dimethyl-2,6-nonadienenitrile, (2Z,6E)-
CID 55250627
2,5-Dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile
CID 549710

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylhex-2-enenitrile?
The IUPAC name of 3,4,4-trimethylhex-2-enenitrile (CID 54137372) is 3,4,4-trimethylhex-2-enenitrile.
What is the SMILES notation for 3,4,4-trimethylhex-2-enenitrile?
The canonical SMILES for 3,4,4-trimethylhex-2-enenitrile is CCC(C)(C)C(C)=CC#N.
What is the InChIKey of 3,4,4-trimethylhex-2-enenitrile?
The InChIKey is NYQSYTZOJTXCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-5-9(3,4)8(2)6-7-10/h6H,5H2,1-4H3.
What are the key properties of 3,4,4-trimethylhex-2-enenitrile?
3,4,4-trimethylhex-2-enenitrile has a molecular weight of 137.23 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylhex-2-enenitrile is sourced from PubChem (CID 54137372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).