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

C12H12O4 — CID 85255842

IUPAC5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal
SMILESCOc1cc(=O)oc(C=CC=CC=O)c1C
InChIInChI=1S/C12H12O4/c1-9-10(6-4-3-5-7-13)16-12(14)8-11(9)15-2/h3-8H,1-2H3
InChIKeyMLFGJPIHJMFFLG-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.73
Rot. Bonds4

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

5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal (PubChem CID 85255842) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal.

Molecular Properties

Compound Name5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal
PubChem CID85255842
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal
SMILESCOc1cc(=O)oc(C=CC=CC=O)c1C
InChIInChI=1S/C12H12O4/c1-9-10(6-4-3-5-7-13)16-12(14)8-11(9)15-2/h3-8H,1-2H3
InChIKeyMLFGJPIHJMFFLG-UHFFFAOYSA-N
XLogP1.73
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Nectriapyrone
CID 5358550
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728
Methyl coumalate
CID 80113
4-Methyl-6-(2-methylprop-1-en-1-yl)-2H-pyran-2-one
CID 13480869
Nocapyrone F
CID 53345950
Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate
CID 101938024
methyl (2E,4Z,6E,8E,10E,12E,14E)-4,8,13-trimethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoate
CID 131751234
Ifhbfwlmlspism-fkjilziqsa-
CID 11368654
6-Ethyl-4-methyl-2H-pyran-2-one
CID 13758629

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal?
The IUPAC name of 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal (CID 85255842) is 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal.
What is the SMILES notation for 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal?
The canonical SMILES for 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal is COc1cc(=O)oc(C=CC=CC=O)c1C.
What is the InChIKey of 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal?
The InChIKey is MLFGJPIHJMFFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-9-10(6-4-3-5-7-13)16-12(14)8-11(9)15-2/h3-8H,1-2H3.
What are the key properties of 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal?
5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal has a molecular weight of 220.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 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-dienal is sourced from PubChem (CID 85255842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).