(2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile

C12H21N — CID 173486418

IUPAC(2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile
SMILESCC/C(C)=C(/C#N)CC(C)(C)CC
InChIInChI=1S/C12H21N/c1-6-10(3)11(9-13)8-12(4,5)7-2/h6-8H2,1-5H3/b11-10+
InChIKeyCVHIDORLDQECRT-ZHACJKMWSA-N
MW179.31 g/mol
LogP4.06
Rot. Bonds4

About (2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile

(2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile (PubChem CID 173486418) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile.

Molecular Properties

Compound Name(2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile
PubChem CID173486418
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile
SMILESCC/C(C)=C(/C#N)CC(C)(C)CC
InChIInChI=1S/C12H21N/c1-6-10(3)11(9-13)8-12(4,5)7-2/h6-8H2,1-5H3/b11-10+
InChIKeyCVHIDORLDQECRT-ZHACJKMWSA-N
XLogP4.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile?
The IUPAC name of (2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile (CID 173486418) is (2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile.
What is the SMILES notation for (2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile?
The canonical SMILES for (2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile is CC/C(C)=C(/C#N)CC(C)(C)CC.
What is the InChIKey of (2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile?
The InChIKey is CVHIDORLDQECRT-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H21N/c1-6-10(3)11(9-13)8-12(4,5)7-2/h6-8H2,1-5H3/b11-10+.
What are the key properties of (2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile?
(2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile has a molecular weight of 179.31 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile is sourced from PubChem (CID 173486418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).