ethyl 5-cyano-3-methylpenta-2,4-dienoate

C9H11NO2 — CID 173426416

IUPACethyl 5-cyano-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=CC#N
InChIInChI=1S/C9H11NO2/c1-3-12-9(11)7-8(2)5-4-6-10/h4-5,7H,3H2,1-2H3
InChIKeyPYNSDSQYCGCYCW-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.58
Rot. Bonds3

About ethyl 5-cyano-3-methylpenta-2,4-dienoate

ethyl 5-cyano-3-methylpenta-2,4-dienoate (PubChem CID 173426416) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is ethyl 5-cyano-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-cyano-3-methylpenta-2,4-dienoate
PubChem CID173426416
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameethyl 5-cyano-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=CC#N
InChIInChI=1S/C9H11NO2/c1-3-12-9(11)7-8(2)5-4-6-10/h4-5,7H,3H2,1-2H3
InChIKeyPYNSDSQYCGCYCW-UHFFFAOYSA-N
XLogP1.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

ethyl (E)-3-cyanobut-2-enoate
CID 5355913
ethyl 3-methyl-8-oxoocta-2,4,6-trienoate
CID 54250234
(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate
CID 118412624
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
CID 135037044
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate
CID 58713915
ethyl (E)-3-prop-2-ynoxybut-2-enoate
CID 134974971
ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate
CID 11074755
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-cyano-3-methylpenta-2,4-dienoate (CID 173426416) is ethyl 5-cyano-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-cyano-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-cyano-3-methylpenta-2,4-dienoate is CCOC(=O)C=C(C)C=CC#N.
What is the InChIKey of ethyl 5-cyano-3-methylpenta-2,4-dienoate?
The InChIKey is PYNSDSQYCGCYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-3-12-9(11)7-8(2)5-4-6-10/h4-5,7H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-3-methylpenta-2,4-dienoate?
ethyl 5-cyano-3-methylpenta-2,4-dienoate has a molecular weight of 165.19 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 173426416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).