cyano (2E)-2-methylhexa-2,5-dienoate

C8H9NO2 — CID 87743267

IUPACcyano (2E)-2-methylhexa-2,5-dienoate
SMILESC=CC/C=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/b7-5+
InChIKeyHEESOUBJVJPDGW-FNORWQNLSA-N
MW151.16 g/mol
LogP1.53
Rot. Bonds3

About cyano (2E)-2-methylhexa-2,5-dienoate

cyano (2E)-2-methylhexa-2,5-dienoate (PubChem CID 87743267) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is cyano (2E)-2-methylhexa-2,5-dienoate.

Molecular Properties

Compound Namecyano (2E)-2-methylhexa-2,5-dienoate
PubChem CID87743267
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Namecyano (2E)-2-methylhexa-2,5-dienoate
SMILESC=CC/C=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/b7-5+
InChIKeyHEESOUBJVJPDGW-FNORWQNLSA-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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Related Compounds

cyano 2-methylhexa-2,5-dienoate
CID 173149992
cyano 2-methylbut-2-enoate
CID 154195789
2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate
CID 173326603
sulfo (2E)-2-methylhexa-2,5-dienoate
CID 87576331
2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate
CID 173366431
N-hydroxy-2-methylhexa-2,5-dienamide
CID 173014431
2-methyl-N-prop-2-enylhexa-2,5-dienamide
CID 174329237
2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate
CID 173337637
morpholin-4-yl 2-methylhexa-2,5-dienoate
CID 67848695
methyl 2-methylhepta-2,6-dienoate
CID 54478570
[dimethoxy(trimethylsilylmethyl)silyl] 2-methylhexa-2,5-dieneperoxoate
CID 173032273

Frequently Asked Questions

What is the IUPAC name of cyano (2E)-2-methylhexa-2,5-dienoate?
The IUPAC name of cyano (2E)-2-methylhexa-2,5-dienoate (CID 87743267) is cyano (2E)-2-methylhexa-2,5-dienoate.
What is the SMILES notation for cyano (2E)-2-methylhexa-2,5-dienoate?
The canonical SMILES for cyano (2E)-2-methylhexa-2,5-dienoate is C=CC/C=C(\C)C(=O)OC#N.
What is the InChIKey of cyano (2E)-2-methylhexa-2,5-dienoate?
The InChIKey is HEESOUBJVJPDGW-FNORWQNLSA-N. The full InChI is InChI=1S/C8H9NO2/c1-3-4-5-7(2)8(10)11-6-9/h3,5H,1,4H2,2H3/b7-5+.
What are the key properties of cyano (2E)-2-methylhexa-2,5-dienoate?
cyano (2E)-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 (2E)-2-methylhexa-2,5-dienoate is sourced from PubChem (CID 87743267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).