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

C8H10O5 — CID 138376412

IUPAC2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
SMILESC=C(C)C(=O)C(OC)=C(O)C(=O)O
InChIInChI=1S/C8H10O5/c1-4(2)5(9)7(13-3)6(10)8(11)12/h10H,1H2,2-3H3,(H,11,12)
InChIKeyFMSPUOVBHLVRHD-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.63
Rot. Bonds4

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

2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid (PubChem CID 138376412) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
PubChem CID138376412
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
SMILESC=C(C)C(=O)C(OC)=C(O)C(=O)O
InChIInChI=1S/C8H10O5/c1-4(2)5(9)7(13-3)6(10)8(11)12/h10H,1H2,2-3H3,(H,11,12)
InChIKeyFMSPUOVBHLVRHD-UHFFFAOYSA-N
XLogP0.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
The IUPAC name of 2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid (CID 138376412) is 2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for 2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for 2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid is C=C(C)C(=O)C(OC)=C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
The InChIKey is FMSPUOVBHLVRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-4(2)5(9)7(13-3)6(10)8(11)12/h10H,1H2,2-3H3,(H,11,12).
What are the key properties of 2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid?
2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid has a molecular weight of 186.16 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 138376412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).