(Z)-3-methyl-6-oxohept-2-enenitrile

C8H11NO — CID 45085492

IUPAC(Z)-3-methyl-6-oxohept-2-enenitrile
SMILESCC(=O)CC/C(C)=C\C#N
InChIInChI=1S/C8H11NO/c1-7(5-6-9)3-4-8(2)10/h5H,3-4H2,1-2H3/b7-5-
InChIKeyMKPOFXDVXSPBAT-ALCCZGGFSA-N
MW137.18 g/mol
LogP1.83
Rot. Bonds3

About (Z)-3-methyl-6-oxohept-2-enenitrile

(Z)-3-methyl-6-oxohept-2-enenitrile (PubChem CID 45085492) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (Z)-3-methyl-6-oxohept-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-methyl-6-oxohept-2-enenitrile
PubChem CID45085492
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(Z)-3-methyl-6-oxohept-2-enenitrile
SMILESCC(=O)CC/C(C)=C\C#N
InChIInChI=1S/C8H11NO/c1-7(5-6-9)3-4-8(2)10/h5H,3-4H2,1-2H3/b7-5-
InChIKeyMKPOFXDVXSPBAT-ALCCZGGFSA-N
XLogP1.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.83
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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Related Compounds

6-oxo-3-propan-2-ylhept-2-enenitrile
CID 3704659
(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile
CID 10796920
hexane-2,5-dione
CID 8035
CID 59464759
CID 59464759
7-hydroxy-3,7-dimethyloct-2-enenitrile
CID 88756836
(Z)-6-oxohept-2-enenitrile
CID 45085163
(E)-7-methoxy-3,7-dimethyloct-2-enenitrile
CID 88756064
5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile
CID 66918198
(3-cyano-2-methylprop-2-enyl) dodecanoate
CID 71322626
(E)-8-hydroxy-5-methyloct-5-en-2-one
CID 102321147
(5E)-5,9-dimethyldeca-5,8-dien-2-one
CID 5369930
(2Z,8Z,10Z)-8-ethenyl-3-methyldodeca-2,8,10-trienenitrile
CID 142155560

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-6-oxohept-2-enenitrile?
The IUPAC name of (Z)-3-methyl-6-oxohept-2-enenitrile (CID 45085492) is (Z)-3-methyl-6-oxohept-2-enenitrile.
What is the SMILES notation for (Z)-3-methyl-6-oxohept-2-enenitrile?
The canonical SMILES for (Z)-3-methyl-6-oxohept-2-enenitrile is CC(=O)CC/C(C)=C\C#N.
What is the InChIKey of (Z)-3-methyl-6-oxohept-2-enenitrile?
The InChIKey is MKPOFXDVXSPBAT-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H11NO/c1-7(5-6-9)3-4-8(2)10/h5H,3-4H2,1-2H3/b7-5-.
What are the key properties of (Z)-3-methyl-6-oxohept-2-enenitrile?
(Z)-3-methyl-6-oxohept-2-enenitrile has a molecular weight of 137.18 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-6-oxohept-2-enenitrile is sourced from PubChem (CID 45085492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).