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

C9H12O3 — CID 135015170

IUPACmethyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C(/C)C=O
InChIInChI=1S/C9H12O3/c1-7(8(2)6-10)4-5-9(11)12-3/h4-6H,1-3H3/b5-4+,8-7-
InChIKeyFSJZOCDLIPYNNC-HTKRNXBHSA-N
MW168.19 g/mol
LogP1.25
Rot. Bonds3

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

methyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate (PubChem CID 135015170) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate
PubChem CID135015170
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C(/C)C=O
InChIInChI=1S/C9H12O3/c1-7(8(2)6-10)4-5-9(11)12-3/h4-6H,1-3H3/b5-4+,8-7-
InChIKeyFSJZOCDLIPYNNC-HTKRNXBHSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 methyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate (CID 135015170) is methyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate is COC(=O)/C=C/C(C)=C(/C)C=O.
What is the InChIKey of methyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate?
The InChIKey is FSJZOCDLIPYNNC-HTKRNXBHSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(8(2)6-10)4-5-9(11)12-3/h4-6H,1-3H3/b5-4+,8-7-.
What are the key properties of methyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate?
methyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate has a molecular weight of 168.19 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 135015170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).