(2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile

C11H19NO — CID 14266433

IUPAC(2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile
SMILESCCCC/C(C#N)=C/C(C)(C)OC
InChIInChI=1S/C11H19NO/c1-5-6-7-10(9-12)8-11(2,3)13-4/h8H,5-7H2,1-4H3/b10-8-
InChIKeyIKSBUZYPNICZNH-NTMALXAHSA-N
MW181.28 g/mol
LogP3.05
Rot. Bonds5

About (2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile

(2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile (PubChem CID 14266433) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile.

Molecular Properties

Compound Name(2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile
PubChem CID14266433
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile
SMILESCCCC/C(C#N)=C/C(C)(C)OC
InChIInChI=1S/C11H19NO/c1-5-6-7-10(9-12)8-11(2,3)13-4/h8H,5-7H2,1-4H3/b10-8-
InChIKeyIKSBUZYPNICZNH-NTMALXAHSA-N
XLogP3.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile?
The IUPAC name of (2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile (CID 14266433) is (2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile.
What is the SMILES notation for (2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile?
The canonical SMILES for (2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile is CCCC/C(C#N)=C/C(C)(C)OC.
What is the InChIKey of (2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile?
The InChIKey is IKSBUZYPNICZNH-NTMALXAHSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-6-7-10(9-12)8-11(2,3)13-4/h8H,5-7H2,1-4H3/b10-8-.
What are the key properties of (2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile?
(2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile has a molecular weight of 181.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-methoxy-2-methylpropylidene)hexanenitrile is sourced from PubChem (CID 14266433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).