5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid

C12H12O5 — CID 85377777

IUPAC5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid
SMILESCOc1cc(=O)oc(C=CC=CC(=O)O)c1C
InChIInChI=1S/C12H12O5/c1-8-9(5-3-4-6-11(13)14)17-12(15)7-10(8)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyISQQPILYSRJHBC-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.61
Rot. Bonds4

About 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid

5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid (PubChem CID 85377777) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid
PubChem CID85377777
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid
SMILESCOc1cc(=O)oc(C=CC=CC(=O)O)c1C
InChIInChI=1S/C12H12O5/c1-8-9(5-3-4-6-11(13)14)17-12(15)7-10(8)16-2/h3-7H,1-2H3,(H,13,14)
InChIKeyISQQPILYSRJHBC-UHFFFAOYSA-N
XLogP1.61
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid?
The IUPAC name of 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid (CID 85377777) is 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid is COc1cc(=O)oc(C=CC=CC(=O)O)c1C.
What is the InChIKey of 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid?
The InChIKey is ISQQPILYSRJHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-8-9(5-3-4-6-11(13)14)17-12(15)7-10(8)16-2/h3-7H,1-2H3,(H,13,14).
What are the key properties of 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid?
5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 85377777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).