3,7-dimethyloct-4-enenitrile

C10H17N — CID 154194625

IUPAC3,7-dimethyloct-4-enenitrile
SMILESCC(C)CC=CC(C)CC#N
InChIInChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h4,6,9-10H,5,7H2,1-3H3
InChIKeyKUPQLEBUPFDPDG-UHFFFAOYSA-N
MW151.25 g/mol
LogP3.14
Rot. Bonds4

About 3,7-dimethyloct-4-enenitrile

3,7-dimethyloct-4-enenitrile (PubChem CID 154194625) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 3,7-dimethyloct-4-enenitrile.

Molecular Properties

Compound Name3,7-dimethyloct-4-enenitrile
PubChem CID154194625
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name3,7-dimethyloct-4-enenitrile
SMILESCC(C)CC=CC(C)CC#N
InChIInChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h4,6,9-10H,5,7H2,1-3H3
InChIKeyKUPQLEBUPFDPDG-UHFFFAOYSA-N
XLogP3.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 53.14
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 3,7-dimethyloct-4-enenitrile?
The IUPAC name of 3,7-dimethyloct-4-enenitrile (CID 154194625) is 3,7-dimethyloct-4-enenitrile.
What is the SMILES notation for 3,7-dimethyloct-4-enenitrile?
The canonical SMILES for 3,7-dimethyloct-4-enenitrile is CC(C)CC=CC(C)CC#N.
What is the InChIKey of 3,7-dimethyloct-4-enenitrile?
The InChIKey is KUPQLEBUPFDPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h4,6,9-10H,5,7H2,1-3H3.
What are the key properties of 3,7-dimethyloct-4-enenitrile?
3,7-dimethyloct-4-enenitrile has a molecular weight of 151.25 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-4-enenitrile is sourced from PubChem (CID 154194625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).