6-methyl-4-methylidene-2-propylheptanenitrile

C12H21N — CID 174255423

IUPAC6-methyl-4-methylidene-2-propylheptanenitrile
SMILESC=C(CC(C)C)CC(C#N)CCC
InChIInChI=1S/C12H21N/c1-5-6-12(9-13)8-11(4)7-10(2)3/h10,12H,4-8H2,1-3H3
InChIKeyCDWFPJGBTWIMSR-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.92
Rot. Bonds6

About 6-methyl-4-methylidene-2-propylheptanenitrile

6-methyl-4-methylidene-2-propylheptanenitrile (PubChem CID 174255423) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 6-methyl-4-methylidene-2-propylheptanenitrile.

Molecular Properties

Compound Name6-methyl-4-methylidene-2-propylheptanenitrile
PubChem CID174255423
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name6-methyl-4-methylidene-2-propylheptanenitrile
SMILESC=C(CC(C)C)CC(C#N)CCC
InChIInChI=1S/C12H21N/c1-5-6-12(9-13)8-11(4)7-10(2)3/h10,12H,4-8H2,1-3H3
InChIKeyCDWFPJGBTWIMSR-UHFFFAOYSA-N
XLogP3.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-methylidene-2-propylheptanenitrile?
The IUPAC name of 6-methyl-4-methylidene-2-propylheptanenitrile (CID 174255423) is 6-methyl-4-methylidene-2-propylheptanenitrile.
What is the SMILES notation for 6-methyl-4-methylidene-2-propylheptanenitrile?
The canonical SMILES for 6-methyl-4-methylidene-2-propylheptanenitrile is C=C(CC(C)C)CC(C#N)CCC.
What is the InChIKey of 6-methyl-4-methylidene-2-propylheptanenitrile?
The InChIKey is CDWFPJGBTWIMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-6-12(9-13)8-11(4)7-10(2)3/h10,12H,4-8H2,1-3H3.
What are the key properties of 6-methyl-4-methylidene-2-propylheptanenitrile?
6-methyl-4-methylidene-2-propylheptanenitrile has a molecular weight of 179.31 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-methylidene-2-propylheptanenitrile is sourced from PubChem (CID 174255423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).