2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one

C9H14O4 — CID 163112472

IUPAC2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one
SMILESCCCC(O)C1=C(C)C(O)OC1=O
InChIInChI=1S/C9H14O4/c1-3-4-6(10)7-5(2)8(11)13-9(7)12/h6,8,10-11H,3-4H2,1-2H3
InChIKeyPXKHFRZXAMGWDI-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.34
Rot. Bonds3

About 2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one

2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one (PubChem CID 163112472) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one
PubChem CID163112472
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one
SMILESCCCC(O)C1=C(C)C(O)OC1=O
InChIInChI=1S/C9H14O4/c1-3-4-6(10)7-5(2)8(11)13-9(7)12/h6,8,10-11H,3-4H2,1-2H3
InChIKeyPXKHFRZXAMGWDI-UHFFFAOYSA-N
XLogP0.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
CID 155540223
Grifolaone A
CID 139584363
5-Hydroxy-3-(1-hydroxy-2-methylbutyl)-4-methyl-2(5H)-furanone
CID 10013024
5-Hydroxy-3-(1-hydroxy-2-methylpropyl)-4-methyl-2(5H)-furanone
CID 10261838
(2R)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid
CID 118012593
3-(1-Hydroxy-2-methylbutyl)-4-methyl-2(5H)-furanone)
CID 10081079
Striatisporolide A
CID 45359437
(2R)-4-methyl-2-octyl-5-oxo-2H-furan-3-carboxylic acid
CID 71450778
(2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid
CID 134142521
(2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid
CID 134157734
2-(2-Carboxyethyl)-2,5-dihydroxy-4-methyl-5-propylfuran-3-carboxylic acid
CID 137643107
Methyl 2,5-dihydroxy-2-(3-methoxy-3-oxopropyl)-4-methyl-5-propylfuran-3-carboxylate
CID 137645165

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one?
The IUPAC name of 2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one (CID 163112472) is 2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one is CCCC(O)C1=C(C)C(O)OC1=O.
What is the InChIKey of 2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one?
The InChIKey is PXKHFRZXAMGWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-4-6(10)7-5(2)8(11)13-9(7)12/h6,8,10-11H,3-4H2,1-2H3.
What are the key properties of 2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one?
2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one has a molecular weight of 186.21 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(1-hydroxybutyl)-3-methyl-2H-furan-5-one is sourced from PubChem (CID 163112472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).