cyano 2-methylhexa-2,5-dienoate

C8H9NO2 — CID 173149992

IUPACcyano 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OC#N
InChIInChI=1S/C8H9NO2/c1-3-4-5-7(2)8(10)11-6-9/h3,5H,1,4H2,2H3
InChIKeyHEESOUBJVJPDGW-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.53
Rot. Bonds3

About cyano 2-methylhexa-2,5-dienoate

cyano 2-methylhexa-2,5-dienoate (PubChem CID 173149992) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is cyano 2-methylhexa-2,5-dienoate.

Molecular Properties

Compound Namecyano 2-methylhexa-2,5-dienoate
PubChem CID173149992
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Namecyano 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OC#N
InChIInChI=1S/C8H9NO2/c1-3-4-5-7(2)8(10)11-6-9/h3,5H,1,4H2,2H3
InChIKeyHEESOUBJVJPDGW-UHFFFAOYSA-N
XLogP1.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyano 2-methylhexa-2,5-dienoate?
The IUPAC name of cyano 2-methylhexa-2,5-dienoate (CID 173149992) is cyano 2-methylhexa-2,5-dienoate.
What is the SMILES notation for cyano 2-methylhexa-2,5-dienoate?
The canonical SMILES for cyano 2-methylhexa-2,5-dienoate is C=CCC=C(C)C(=O)OC#N.
What is the InChIKey of cyano 2-methylhexa-2,5-dienoate?
The InChIKey is HEESOUBJVJPDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-3-4-5-7(2)8(10)11-6-9/h3,5H,1,4H2,2H3.
What are the key properties of cyano 2-methylhexa-2,5-dienoate?
cyano 2-methylhexa-2,5-dienoate has a molecular weight of 151.16 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2-methylhexa-2,5-dienoate is sourced from PubChem (CID 173149992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).