ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate

C9H12O3 — CID 15397000

IUPACethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C(\C)C=O
InChIInChI=1S/C9H12O3/c1-3-12-9(11)6-4-5-8(2)7-10/h4-7H,3H2,1-2H3/b6-4+,8-5+
InChIKeySZAPJYIZKFRFNY-HLQBBKRNSA-N
MW168.19 g/mol
LogP1.25
Rot. Bonds4

About ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate

ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate (PubChem CID 15397000) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
PubChem CID15397000
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C(\C)C=O
InChIInChI=1S/C9H12O3/c1-3-12-9(11)6-4-5-8(2)7-10/h4-7H,3H2,1-2H3/b6-4+,8-5+
InChIKeySZAPJYIZKFRFNY-HLQBBKRNSA-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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Related Compounds

ethyl (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate
CID 56600714
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 123615733
(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate
CID 54347723
ethyl hepta-2,4-dienoate
CID 54483010
ethyl (2E,4Z)-6-[methoxy(methyl)amino]-5-methyl-6-oxohexa-2,4-dienoate
CID 132851303
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenedial
CID 102290425
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate
CID 59841428
ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate
CID 131886050

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate (CID 15397000) is ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate is CCOC(=O)/C=C/C=C(\C)C=O.
What is the InChIKey of ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate?
The InChIKey is SZAPJYIZKFRFNY-HLQBBKRNSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-12-9(11)6-4-5-8(2)7-10/h4-7H,3H2,1-2H3/b6-4+,8-5+.
What are the key properties of ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate?
ethyl (2E,4E)-5-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 (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 15397000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).