ethyl 3-methyl-6-oxohexa-2,4-dienoate

C9H12O3 — CID 54439227

IUPACethyl 3-methyl-6-oxohexa-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=CC=O
InChIInChI=1S/C9H12O3/c1-3-12-9(11)7-8(2)5-4-6-10/h4-7H,3H2,1-2H3
InChIKeyWMXCPQZEPYDIFZ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.25
Rot. Bonds4

About ethyl 3-methyl-6-oxohexa-2,4-dienoate

ethyl 3-methyl-6-oxohexa-2,4-dienoate (PubChem CID 54439227) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl 3-methyl-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl 3-methyl-6-oxohexa-2,4-dienoate
PubChem CID54439227
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl 3-methyl-6-oxohexa-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=CC=O
InChIInChI=1S/C9H12O3/c1-3-12-9(11)7-8(2)5-4-6-10/h4-7H,3H2,1-2H3
InChIKeyWMXCPQZEPYDIFZ-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 ethyl 3-methyl-6-oxohexa-2,4-dienoate?
The IUPAC name of ethyl 3-methyl-6-oxohexa-2,4-dienoate (CID 54439227) is ethyl 3-methyl-6-oxohexa-2,4-dienoate.
What is the SMILES notation for ethyl 3-methyl-6-oxohexa-2,4-dienoate?
The canonical SMILES for ethyl 3-methyl-6-oxohexa-2,4-dienoate is CCOC(=O)C=C(C)C=CC=O.
What is the InChIKey of ethyl 3-methyl-6-oxohexa-2,4-dienoate?
The InChIKey is WMXCPQZEPYDIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-12-9(11)7-8(2)5-4-6-10/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-6-oxohexa-2,4-dienoate?
ethyl 3-methyl-6-oxohexa-2,4-dienoate has a molecular weight of 168.19 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 54439227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).