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

C9H14O3 — CID 130123309

IUPAC4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one
SMILESCCCC(O)C1=CC(C)OC1=O
InChIInChI=1S/C9H14O3/c1-3-4-8(10)7-5-6(2)12-9(7)11/h5-6,8,10H,3-4H2,1-2H3
InChIKeyAOROJXXVOKWSNE-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds3

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

4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one (PubChem CID 130123309) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one
PubChem CID130123309
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one
SMILESCCCC(O)C1=CC(C)OC1=O
InChIInChI=1S/C9H14O3/c1-3-4-8(10)7-5-6(2)12-9(7)11/h5-6,8,10H,3-4H2,1-2H3
InChIKeyAOROJXXVOKWSNE-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-[(1R)-1-hydroxynonyl]-2-methyl-2H-furan-5-one
CID 122661318
(2R)-4-[(1R,13R)-1,13-dihydroxy-13-[(2S,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 163187228
(2R)-4-[(1R,13R)-1,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 162993005
2-methyl-4-[(10Z,14Z)-1,7,18,19-tetrahydroxyhentriaconta-10,14-dienyl]-2H-furan-5-one
CID 11758176
4-butan-2-yl-2-methyl-2H-furan-5-one
CID 11744843
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
CID 78384962
4-[(13S,14R,17S,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 100927505
(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 162986369
(2S)-4-[(2S,8S,13R,14R,17S,18R)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 154497055
6-(1-hydroxybutyl)pyran-2-one
CID 132527320
4-(dibromomethylidene)-3-(1-hydroxybutyl)cyclopent-2-en-1-one
CID 59027509

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one?
The IUPAC name of 4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one (CID 130123309) is 4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one is CCCC(O)C1=CC(C)OC1=O.
What is the InChIKey of 4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one?
The InChIKey is AOROJXXVOKWSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-8(10)7-5-6(2)12-9(7)11/h5-6,8,10H,3-4H2,1-2H3.
What are the key properties of 4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one?
4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one has a molecular weight of 170.21 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one is sourced from PubChem (CID 130123309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).