(E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile

C12H17N — CID 6437980

IUPAC(E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile
SMILESCC1=CCC(/C=C/CC#N)C1(C)C
InChIInChI=1S/C12H17N/c1-10-7-8-11(12(10,2)3)6-4-5-9-13/h4,6-7,11H,5,8H2,1-3H3/b6-4+
InChIKeyLHCRZELLMJCZOQ-GQCTYLIASA-N
MW175.27 g/mol
LogP3.45
Rot. Bonds2

About (E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile

(E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile (PubChem CID 6437980) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile.

Molecular Properties

Compound Name(E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile
PubChem CID6437980
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile
SMILESCC1=CCC(/C=C/CC#N)C1(C)C
InChIInChI=1S/C12H17N/c1-10-7-8-11(12(10,2)3)6-4-5-9-13/h4,6-7,11H,5,8H2,1-3H3/b6-4+
InChIKeyLHCRZELLMJCZOQ-GQCTYLIASA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.45
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

Citronellyl nitrile
CID 3033030
3-Cyclopentene-1-acetonitrile, 2,2,3-trimethyl-
CID 85833
Citronellonitrile
CID 11789380
2-Cyclohexene-1-acetonitrile, 2,6,6-trimethyl-
CID 93723
2-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 6437981
(2E)-5,9-dimethyldeca-2,8-dienenitrile
CID 10965077
3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 116730
(3S)-3,7-dimethyloct-6-enenitrile
CID 71601137
Cyclopentene, 4-ethenyl-1,5,5-trimethyl-
CID 564721
Propanedinitrile, 2-(2,2,3,4-tetramethyl-4-cyclopenten-1-ylidene)-
CID 598733
(E)-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enenitrile
CID 25003464
(Z)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enenitrile
CID 25003472

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile?
The IUPAC name of (E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile (CID 6437980) is (E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile.
What is the SMILES notation for (E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile?
The canonical SMILES for (E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile is CC1=CCC(/C=C/CC#N)C1(C)C.
What is the InChIKey of (E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile?
The InChIKey is LHCRZELLMJCZOQ-GQCTYLIASA-N. The full InChI is InChI=1S/C12H17N/c1-10-7-8-11(12(10,2)3)6-4-5-9-13/h4,6-7,11H,5,8H2,1-3H3/b6-4+.
What are the key properties of (E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile?
(E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile has a molecular weight of 175.27 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-enenitrile is sourced from PubChem (CID 6437980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).