3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one

C13H16O4 — CID 54749175

IUPAC3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
SMILESCC/C=C/C=C/C1(C)OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C13H16O4/c1-4-5-6-7-8-13(3)11(15)10(9(2)14)12(16)17-13/h5-8,15H,4H2,1-3H3/b6-5+,8-7+
InChIKeyXCTBCLBVWJNOBK-BSWSSELBSA-N
MW236.27 g/mol
LogP2.23
Rot. Bonds4

About 3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one

3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one (PubChem CID 54749175) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one.

Molecular Properties

Compound Name3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
PubChem CID54749175
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
SMILESCC/C=C/C=C/C1(C)OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C13H16O4/c1-4-5-6-7-8-13(3)11(15)10(9(2)14)12(16)17-13/h5-8,15H,4H2,1-3H3/b6-5+,8-7+
InChIKeyXCTBCLBVWJNOBK-BSWSSELBSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
CID 54717272
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one
CID 102228051
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
CID 102352154
3-[(E)-But-2-enoyl]-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
CID 12308691
2-Methyl-4-[2-(3-oxobutanoyloxy)ethoxycarbonyl]penta-2,4-dienoic acid
CID 129241523
(5Z)-3-acetyl-5-but-2-enylidene-4-hydroxyfuran-2-one
CID 54677907
3-Acetyl-4-hydroxy-5,5-dimethylfuran-2-one
CID 54709934
(5R)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
CID 54734908
3-But-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one
CID 71436073
3-Acetyl-5-hexa-1,3-dienyl-4-hydroxy-5-methylfuran-2-one
CID 75696769
3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
CID 90473744
(5S)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]furan-2-one
CID 101088614

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one?
The IUPAC name of 3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one (CID 54749175) is 3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one.
What is the SMILES notation for 3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one?
The canonical SMILES for 3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one is CC/C=C/C=C/C1(C)OC(=O)C(C(C)=O)=C1O.
What is the InChIKey of 3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one?
The InChIKey is XCTBCLBVWJNOBK-BSWSSELBSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-5-6-7-8-13(3)11(15)10(9(2)14)12(16)17-13/h5-8,15H,4H2,1-3H3/b6-5+,8-7+.
What are the key properties of 3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one?
3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one has a molecular weight of 236.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one is sourced from PubChem (CID 54749175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).