(5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one

C12H14O4 — CID 134866311

IUPAC(5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one
SMILESC/C(=C\CO)C1=C/C(=C/C=C/CO)OC1=O
InChIInChI=1S/C12H14O4/c1-9(5-7-14)11-8-10(16-12(11)15)4-2-3-6-13/h2-5,8,13-14H,6-7H2,1H3/b3-2+,9-5+,10-4-
InChIKeyKPHQGPAOKXGMCR-JDBNPLLUSA-N
MW222.24 g/mol
LogP0.84
Rot. Bonds4

About (5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one

(5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one (PubChem CID 134866311) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one.

Molecular Properties

Compound Name(5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one
PubChem CID134866311
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one
SMILESC/C(=C\CO)C1=C/C(=C/C=C/CO)OC1=O
InChIInChI=1S/C12H14O4/c1-9(5-7-14)11-8-10(16-12(11)15)4-2-3-6-13/h2-5,8,13-14H,6-7H2,1H3/b3-2+,9-5+,10-4-
InChIKeyKPHQGPAOKXGMCR-JDBNPLLUSA-N
XLogP0.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one with MolForge

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Related Compounds

4,6-Dimethyl-5-formylpyran-2-one
CID 95775
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Methyl (7E)-7-(2E)-2-buten-1-ylidene-1,7-dihydro-1-oxocyclopenta(c)pyran-4-carboxylate
CID 5281541
Ascladiol
CID 6440900
Ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 118722285
3-[(E)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
CID 86573697
Lissoclinolide
CID 5472800
Stemphypyrone
CID 24041595
Aspergilactone A
CID 146682548
Rosellisin
CID 5358551
Bombardolide C
CID 10330245
Bombardolide D
CID 10375070

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one?
The IUPAC name of (5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one (CID 134866311) is (5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one.
What is the SMILES notation for (5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one?
The canonical SMILES for (5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one is C/C(=C\CO)C1=C/C(=C/C=C/CO)OC1=O.
What is the InChIKey of (5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one?
The InChIKey is KPHQGPAOKXGMCR-JDBNPLLUSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(5-7-14)11-8-10(16-12(11)15)4-2-3-6-13/h2-5,8,13-14H,6-7H2,1H3/b3-2+,9-5+,10-4-.
What are the key properties of (5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one?
(5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one has a molecular weight of 222.24 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one is sourced from PubChem (CID 134866311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).