(2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid

C8H10O4 — CID 5385314

IUPAC(2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
SMILESC=C(C)C(=O)/C(=C\C(=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)/b6-4+
InChIKeyVOUGEZYPVGAPBB-GQCTYLIASA-N
MW170.16 g/mol
LogP0.75
Rot. Bonds4

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

(2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid (PubChem CID 5385314) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
PubChem CID5385314
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
SMILESC=C(C)C(=O)/C(=C\C(=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)/b6-4+
InChIKeyVOUGEZYPVGAPBB-GQCTYLIASA-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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Frequently Asked Questions

What is the IUPAC name of (2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
The IUPAC name of (2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid (CID 5385314) is (2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for (2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for (2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid is C=C(C)C(=O)/C(=C\C(=O)O)OC.
What is the InChIKey of (2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
The InChIKey is VOUGEZYPVGAPBB-GQCTYLIASA-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)/b6-4+.
What are the key properties of (2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
(2E)-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 (2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 5385314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).