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

C8H10O3 — CID 11051871

IUPACmethyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/C=O
InChIInChI=1S/C8H10O3/c1-7(8(10)11-2)5-3-4-6-9/h3-6H,1-2H3/b4-3+,7-5+
InChIKeyOKRLQNDEDNVRON-BDWKERMESA-N
MW154.16 g/mol
LogP0.86
Rot. Bonds3

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

methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate (PubChem CID 11051871) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
PubChem CID11051871
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/C=O
InChIInChI=1S/C8H10O3/c1-7(8(10)11-2)5-3-4-6-9/h3-6H,1-2H3/b4-3+,7-5+
InChIKeyOKRLQNDEDNVRON-BDWKERMESA-N
XLogP0.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.86
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

methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate
CID 142523941
dimethyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate
CID 135008119
sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 174385206
methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 165175650
methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
CID 87948961
methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate
CID 177478152
(2E)-5-methylhexa-2,4-dienal
CID 11829387
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
CID 102353211
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate (CID 11051871) is methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate is COC(=O)/C(C)=C/C=C/C=O.
What is the InChIKey of methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate?
The InChIKey is OKRLQNDEDNVRON-BDWKERMESA-N. The full InChI is InChI=1S/C8H10O3/c1-7(8(10)11-2)5-3-4-6-9/h3-6H,1-2H3/b4-3+,7-5+.
What are the key properties of methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate?
methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate has a molecular weight of 154.16 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 11051871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).