6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid

C8H10O4 — CID 72725941

IUPAC6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid
SMILESCOC(=O)C=CC=C(C)C(=O)O
InChIInChI=1S/C8H10O4/c1-6(8(10)11)4-3-5-7(9)12-2/h3-5H,1-2H3,(H,10,11)
InChIKeyBRPGKZSRNQRPGM-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.75
Rot. Bonds3

About 6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid

6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid (PubChem CID 72725941) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid.

Molecular Properties

Compound Name6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid
PubChem CID72725941
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid
SMILESCOC(=O)C=CC=C(C)C(=O)O
InChIInChI=1S/C8H10O4/c1-6(8(10)11)4-3-5-7(9)12-2/h3-5H,1-2H3,(H,10,11)
InChIKeyBRPGKZSRNQRPGM-UHFFFAOYSA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': '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 6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid?
The IUPAC name of 6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid (CID 72725941) is 6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid.
What is the SMILES notation for 6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid?
The canonical SMILES for 6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid is COC(=O)C=CC=C(C)C(=O)O.
What is the InChIKey of 6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid?
The InChIKey is BRPGKZSRNQRPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-6(8(10)11)4-3-5-7(9)12-2/h3-5H,1-2H3,(H,10,11).
What are the key properties of 6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid?
6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid is sourced from PubChem (CID 72725941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).