3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one

C14H16O4 — CID 70132964

IUPAC3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one
SMILESCC(C)Cc1cccc(C2OC(=O)C(O)=C2O)c1
InChIInChI=1S/C14H16O4/c1-8(2)6-9-4-3-5-10(7-9)13-11(15)12(16)14(17)18-13/h3-5,7-8,13,15-16H,6H2,1-2H3
InChIKeyITWSGOSJXYBLOO-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.81
Rot. Bonds3

About 3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one

3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one (PubChem CID 70132964) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one
PubChem CID70132964
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one
SMILESCC(C)Cc1cccc(C2OC(=O)C(O)=C2O)c1
InChIInChI=1S/C14H16O4/c1-8(2)6-9-4-3-5-10(7-9)13-11(15)12(16)14(17)18-13/h3-5,7-8,13,15-16H,6H2,1-2H3
InChIKeyITWSGOSJXYBLOO-UHFFFAOYSA-N
XLogP2.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclobutyl-3-(2-methylpropyl)benzene
CID 169137072
2-[3-(2-methylpropyl)phenyl]cyclopentan-1-one
CID 112705489
2-[3-(2-methylpropyl)phenyl]-N-propylcyclohexan-1-amine
CID 116545566
1-(3-chlorocyclopentyl)-3-(2-methylpropyl)benzene
CID 116545883
3-(2-methylpropyl)benzamide
CID 23130390
1-iodo-3-(2-methylpropyl)benzene
CID 18417600
4-[3-(2-methylpropyl)phenyl]butan-2-one
CID 116545690
N-ethyl-2-[3-(2-methylpropyl)phenyl]cycloheptan-1-amine
CID 116545575
2-[3-(2-methylpropyl)phenyl]azepane
CID 116545597
N-[[2-[3-(2-methylpropyl)phenyl]cyclohexyl]methyl]cyclopropanamine
CID 116546483
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one?
The IUPAC name of 3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one (CID 70132964) is 3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one.
What is the SMILES notation for 3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one?
The canonical SMILES for 3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one is CC(C)Cc1cccc(C2OC(=O)C(O)=C2O)c1.
What is the InChIKey of 3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one?
The InChIKey is ITWSGOSJXYBLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-8(2)6-9-4-3-5-10(7-9)13-11(15)12(16)14(17)18-13/h3-5,7-8,13,15-16H,6H2,1-2H3.
What are the key properties of 3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one?
3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one has a molecular weight of 248.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-[3-(2-methylpropyl)phenyl]-2H-furan-5-one is sourced from PubChem (CID 70132964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).