3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one

C13H16O2 — CID 101414654

IUPAC3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
SMILESC/C=C/C=C/CC1=C(/C=C/C)C(=O)OC1
InChIInChI=1S/C13H16O2/c1-3-5-6-7-9-11-10-15-13(14)12(11)8-4-2/h3-8H,9-10H2,1-2H3/b5-3+,7-6+,8-4+
InChIKeyRGFKQPHWBMCPEB-CCPOWDLISA-N
MW204.27 g/mol
LogP2.94
Rot. Bonds4

About 3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one

3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one (PubChem CID 101414654) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
PubChem CID101414654
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
SMILESC/C=C/C=C/CC1=C(/C=C/C)C(=O)OC1
InChIInChI=1S/C13H16O2/c1-3-5-6-7-9-11-10-15-13(14)12(11)8-4-2/h3-8H,9-10H2,1-2H3/b5-3+,7-6+,8-4+
InChIKeyRGFKQPHWBMCPEB-CCPOWDLISA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one?
The IUPAC name of 3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one (CID 101414654) is 3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one?
The canonical SMILES for 3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one is C/C=C/C=C/CC1=C(/C=C/C)C(=O)OC1.
What is the InChIKey of 3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one?
The InChIKey is RGFKQPHWBMCPEB-CCPOWDLISA-N. The full InChI is InChI=1S/C13H16O2/c1-3-5-6-7-9-11-10-15-13(14)12(11)8-4-2/h3-8H,9-10H2,1-2H3/b5-3+,7-6+,8-4+.
What are the key properties of 3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one?
3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one has a molecular weight of 204.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-hexa-2,4-dienyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one is sourced from PubChem (CID 101414654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).