4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one

C14H18O4 — CID 54675994

IUPAC4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one
SMILESCC=CC=CC(=O)CCC1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C14H18O4/c1-4-5-6-7-11(15)8-9-14(3)12(16)10(2)13(17)18-14/h4-7,16H,8-9H2,1-3H3
InChIKeyGQFGVUPBODCMSV-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.62
Rot. Bonds5

About 4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one

4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one (PubChem CID 54675994) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one
PubChem CID54675994
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one
SMILESCC=CC=CC(=O)CCC1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C14H18O4/c1-4-5-6-7-11(15)8-9-14(3)12(16)10(2)13(17)18-14/h4-7,16H,8-9H2,1-3H3
InChIKeyGQFGVUPBODCMSV-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxyvertinolide
CID 139587751
(5S)-4-hydroxy-5-[(1S,4E,6E)-1-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one
CID 101459515
Saturnispol F
CID 139590671
Vertinolide
CID 54687856
(+/-)-Vertinolide
CID 54686508
(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
CID 15298158
(+)-Vertinolide
CID 92529307
(5S)-4-methoxy-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
CID 163076095
3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid
CID 11172456
4-(methoxymethoxy)-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
CID 11737960
(5R)-4-hydroxy-3,5-dimethyl-5-[(4Z,6Z)-3-oxoocta-4,6-dienyl]furan-2-one
CID 92529305
(5R)-4-hydroxy-3,5-dimethyl-5-[(4E,6Z)-3-oxoocta-4,6-dienyl]furan-2-one
CID 92529306

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one (CID 54675994) is 4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one is CC=CC=CC(=O)CCC1(C)OC(=O)C(C)=C1O.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one?
The InChIKey is GQFGVUPBODCMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-5-6-7-11(15)8-9-14(3)12(16)10(2)13(17)18-14/h4-7,16H,8-9H2,1-3H3.
What are the key properties of 4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one?
4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one has a molecular weight of 250.29 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one is sourced from PubChem (CID 54675994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).