3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid

C8H10O4 — CID 7025

IUPAC3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
SMILESC=C(C)C(=O)C(=CC(=O)O)OC
InChIInChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)
InChIKeyVOUGEZYPVGAPBB-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.75
Rot. Bonds4

About 3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid

3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid (PubChem CID 7025) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
PubChem CID7025
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
SMILESC=C(C)C(=O)C(=CC(=O)O)OC
InChIInChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)
InChIKeyVOUGEZYPVGAPBB-UHFFFAOYSA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Penicillic Acid
CID 1268111
3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid
CID 5385314
(E)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dienyl)-2-methylpropenoic acid
CID 25235419
(E)-3-(2-chloro-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dienyl)-2-methylpropenoic acid
CID 25235420
(E)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dienyl)-2-methoxyethylpropenoic acid
CID 25235422
2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-, sodium salt
CID 23665630
(E)-3-(5,6-Dimethoxy-3-methyl-1,4-dioxocyclohexa-2,5-dienyl)-propenoic Acid
CID 13518539
Furanone A
CID 139584189
Fumigatin
CID 119035
Methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
CID 136462571
2-BENZOYL-5-METHOXYBENZOQUINONE_met018
CID 171115130
Viticolin A
CID 51350069

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
The IUPAC name of 3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid (CID 7025) is 3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for 3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for 3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid is C=C(C)C(=O)C(=CC(=O)O)OC.
What is the InChIKey of 3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
The InChIKey is VOUGEZYPVGAPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10).
What are the key properties of 3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 7025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).