3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid

C14H16O4 — CID 91546105

IUPAC3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid
SMILESCC=CC=CC=C1C=C(CCC(=O)O)C(=O)OC1
InChIInChI=1S/C14H16O4/c1-2-3-4-5-6-11-9-12(7-8-13(15)16)14(17)18-10-11/h2-6,9H,7-8,10H2,1H3,(H,15,16)
InChIKeyACFXHMLFZGREFW-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.39
Rot. Bonds5

About 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid

3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid (PubChem CID 91546105) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid
PubChem CID91546105
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid
SMILESCC=CC=CC=C1C=C(CCC(=O)O)C(=O)OC1
InChIInChI=1S/C14H16O4/c1-2-3-4-5-6-11-9-12(7-8-13(15)16)14(17)18-10-11/h2-6,9H,7-8,10H2,1H3,(H,15,16)
InChIKeyACFXHMLFZGREFW-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid?
The IUPAC name of 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid (CID 91546105) is 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid?
The canonical SMILES for 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid is CC=CC=CC=C1C=C(CCC(=O)O)C(=O)OC1.
What is the InChIKey of 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid?
The InChIKey is ACFXHMLFZGREFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-4-5-6-11-9-12(7-8-13(15)16)14(17)18-10-11/h2-6,9H,7-8,10H2,1H3,(H,15,16).
What are the key properties of 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid?
3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid is sourced from PubChem (CID 91546105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).