(E)-2,7,7-trimethyloct-3-enenitrile

C11H19N — CID 143975164

IUPAC(E)-2,7,7-trimethyloct-3-enenitrile
SMILESCC(C#N)/C=C/CCC(C)(C)C
InChIInChI=1S/C11H19N/c1-10(9-12)7-5-6-8-11(2,3)4/h5,7,10H,6,8H2,1-4H3/b7-5+
InChIKeyXKWXTESWGSZORA-FNORWQNLSA-N
MW165.28 g/mol
LogP3.53
Rot. Bonds3

About (E)-2,7,7-trimethyloct-3-enenitrile

(E)-2,7,7-trimethyloct-3-enenitrile (PubChem CID 143975164) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is (E)-2,7,7-trimethyloct-3-enenitrile.

Molecular Properties

Compound Name(E)-2,7,7-trimethyloct-3-enenitrile
PubChem CID143975164
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name(E)-2,7,7-trimethyloct-3-enenitrile
SMILESCC(C#N)/C=C/CCC(C)(C)C
InChIInChI=1S/C11H19N/c1-10(9-12)7-5-6-8-11(2,3)4/h5,7,10H,6,8H2,1-4H3/b7-5+
InChIKeyXKWXTESWGSZORA-FNORWQNLSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.53
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

4,8-Decadienenitrile, 2,2,5,9-tetramethyl-
CID 94008
(Z)-12-methyltridec-3-enenitrile
CID 139591506
(E)-12-methyltridec-3-enenitrile
CID 139591507
(Z)-13-methyltetradec-3-enenitrile
CID 139591508
(E)-13-methyltetradec-3-enenitrile
CID 139591510
13-Methyltetradec-3-enenitrile
CID 162814668
12-Methyltridec-3-enenitrile
CID 162814669
6-Methyl-5-propan-2-ylhept-4-enenitrile
CID 131881798
4-(2,2,3-Trimethyl-3-cyclopentenyl)-3-butenenitrile
CID 6437980
3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 116730
2,2,5,9-Tetramethyldeca-4,8-dienenitrile
CID 6436709
(E)-2,2-dimethylhex-4-enenitrile
CID 13087936

Frequently Asked Questions

What is the IUPAC name of (E)-2,7,7-trimethyloct-3-enenitrile?
The IUPAC name of (E)-2,7,7-trimethyloct-3-enenitrile (CID 143975164) is (E)-2,7,7-trimethyloct-3-enenitrile.
What is the SMILES notation for (E)-2,7,7-trimethyloct-3-enenitrile?
The canonical SMILES for (E)-2,7,7-trimethyloct-3-enenitrile is CC(C#N)/C=C/CCC(C)(C)C.
What is the InChIKey of (E)-2,7,7-trimethyloct-3-enenitrile?
The InChIKey is XKWXTESWGSZORA-FNORWQNLSA-N. The full InChI is InChI=1S/C11H19N/c1-10(9-12)7-5-6-8-11(2,3)4/h5,7,10H,6,8H2,1-4H3/b7-5+.
What are the key properties of (E)-2,7,7-trimethyloct-3-enenitrile?
(E)-2,7,7-trimethyloct-3-enenitrile has a molecular weight of 165.28 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,7,7-trimethyloct-3-enenitrile is sourced from PubChem (CID 143975164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).