7-methyl-5-oxooct-6-enenitrile

C9H13NO — CID 88726977

IUPAC7-methyl-5-oxooct-6-enenitrile
SMILESCC(C)=CC(=O)CCCC#N
InChIInChI=1S/C9H13NO/c1-8(2)7-9(11)5-3-4-6-10/h7H,3-5H2,1-2H3
InChIKeyWQGDKIOSSYZGLA-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.22
Rot. Bonds4

About 7-methyl-5-oxooct-6-enenitrile

7-methyl-5-oxooct-6-enenitrile (PubChem CID 88726977) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 7-methyl-5-oxooct-6-enenitrile.

Molecular Properties

Compound Name7-methyl-5-oxooct-6-enenitrile
PubChem CID88726977
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name7-methyl-5-oxooct-6-enenitrile
SMILESCC(C)=CC(=O)CCCC#N
InChIInChI=1S/C9H13NO/c1-8(2)7-9(11)5-3-4-6-10/h7H,3-5H2,1-2H3
InChIKeyWQGDKIOSSYZGLA-UHFFFAOYSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-oxooct-6-enenitrile?
The IUPAC name of 7-methyl-5-oxooct-6-enenitrile (CID 88726977) is 7-methyl-5-oxooct-6-enenitrile.
What is the SMILES notation for 7-methyl-5-oxooct-6-enenitrile?
The canonical SMILES for 7-methyl-5-oxooct-6-enenitrile is CC(C)=CC(=O)CCCC#N.
What is the InChIKey of 7-methyl-5-oxooct-6-enenitrile?
The InChIKey is WQGDKIOSSYZGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-8(2)7-9(11)5-3-4-6-10/h7H,3-5H2,1-2H3.
What are the key properties of 7-methyl-5-oxooct-6-enenitrile?
7-methyl-5-oxooct-6-enenitrile has a molecular weight of 151.21 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-oxooct-6-enenitrile is sourced from PubChem (CID 88726977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).