6-methylhept-5-enenitrile

C8H13N — CID 71374468

IUPAC6-methylhept-5-enenitrile
SMILESCC(C)=CCCCC#N
InChIInChI=1S/C8H13N/c1-8(2)6-4-3-5-7-9/h6H,3-5H2,1-2H3
InChIKeyYTLZYENZVIHNDG-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.65
Rot. Bonds3

About 6-methylhept-5-enenitrile

6-methylhept-5-enenitrile (PubChem CID 71374468) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 6-methylhept-5-enenitrile.

Molecular Properties

Compound Name6-methylhept-5-enenitrile
PubChem CID71374468
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name6-methylhept-5-enenitrile
SMILESCC(C)=CCCCC#N
InChIInChI=1S/C8H13N/c1-8(2)6-4-3-5-7-9/h6H,3-5H2,1-2H3
InChIKeyYTLZYENZVIHNDG-UHFFFAOYSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylhept-5-enenitrile?
The IUPAC name of 6-methylhept-5-enenitrile (CID 71374468) is 6-methylhept-5-enenitrile.
What is the SMILES notation for 6-methylhept-5-enenitrile?
The canonical SMILES for 6-methylhept-5-enenitrile is CC(C)=CCCCC#N.
What is the InChIKey of 6-methylhept-5-enenitrile?
The InChIKey is YTLZYENZVIHNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-8(2)6-4-3-5-7-9/h6H,3-5H2,1-2H3.
What are the key properties of 6-methylhept-5-enenitrile?
6-methylhept-5-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-5-enenitrile is sourced from PubChem (CID 71374468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).