3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one

C11H14O4 — CID 10560372

IUPAC3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one
SMILESC/C=C/C=C/C1=C(C(C)(O)O)COC1=O
InChIInChI=1S/C11H14O4/c1-3-4-5-6-8-9(11(2,13)14)7-15-10(8)12/h3-6,13-14H,7H2,1-2H3/b4-3+,6-5+
InChIKeyQDTFECJFZJEECZ-VNKDHWASSA-N
MW210.23 g/mol
LogP0.67
Rot. Bonds3

About 3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one

3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one (PubChem CID 10560372) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one
PubChem CID10560372
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one
SMILESC/C=C/C=C/C1=C(C(C)(O)O)COC1=O
InChIInChI=1S/C11H14O4/c1-3-4-5-6-8-9(11(2,13)14)7-15-10(8)12/h3-6,13-14H,7H2,1-2H3/b4-3+,6-5+
InChIKeyQDTFECJFZJEECZ-VNKDHWASSA-N
XLogP0.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one?
The IUPAC name of 3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one (CID 10560372) is 3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one.
What is the SMILES notation for 3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one?
The canonical SMILES for 3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one is C/C=C/C=C/C1=C(C(C)(O)O)COC1=O.
What is the InChIKey of 3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one?
The InChIKey is QDTFECJFZJEECZ-VNKDHWASSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-4-5-6-8-9(11(2,13)14)7-15-10(8)12/h3-6,13-14H,7H2,1-2H3/b4-3+,6-5+.
What are the key properties of 3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one?
3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one has a molecular weight of 210.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxyethyl)-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one is sourced from PubChem (CID 10560372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).