(2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile

C8H9NO — CID 135015221

IUPAC(2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile
SMILESC/C(C=O)=C(C)/C=C/C#N
InChIInChI=1S/C8H9NO/c1-7(4-3-5-9)8(2)6-10/h3-4,6H,1-2H3/b4-3+,8-7-
InChIKeyVGIZDVGKOFSDCE-UTUPVWNLSA-N
MW135.17 g/mol
LogP1.60
Rot. Bonds2

About (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile

(2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile (PubChem CID 135015221) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile
PubChem CID135015221
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile
SMILESC/C(C=O)=C(C)/C=C/C#N
InChIInChI=1S/C8H9NO/c1-7(4-3-5-9)8(2)6-10/h3-4,6H,1-2H3/b4-3+,8-7-
InChIKeyVGIZDVGKOFSDCE-UTUPVWNLSA-N
XLogP1.60
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile?
The IUPAC name of (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile (CID 135015221) is (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile?
The canonical SMILES for (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile is C/C(C=O)=C(C)/C=C/C#N.
What is the InChIKey of (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile?
The InChIKey is VGIZDVGKOFSDCE-UTUPVWNLSA-N. The full InChI is InChI=1S/C8H9NO/c1-7(4-3-5-9)8(2)6-10/h3-4,6H,1-2H3/b4-3+,8-7-.
What are the key properties of (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile?
(2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile has a molecular weight of 135.17 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile is sourced from PubChem (CID 135015221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).