3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one

C12H20O4 — CID 11775944

IUPAC3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one
SMILESCCC(O)CCCC(O)C1=C(C)C(=O)OC1
InChIInChI=1S/C12H20O4/c1-3-9(13)5-4-6-11(14)10-7-16-12(15)8(10)2/h9,11,13-14H,3-7H2,1-2H3
InChIKeyXPQMGCGACCIMHQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.16
Rot. Bonds6

About 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one

3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one (PubChem CID 11775944) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one
PubChem CID11775944
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one
SMILESCCC(O)CCCC(O)C1=C(C)C(=O)OC1
InChIInChI=1S/C12H20O4/c1-3-9(13)5-4-6-11(14)10-7-16-12(15)8(10)2/h9,11,13-14H,3-7H2,1-2H3
InChIKeyXPQMGCGACCIMHQ-UHFFFAOYSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1,5-dihydroxyheptyl)-4-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

Seiridin
CID 190634
Striatisporolide A
CID 45359437
(6E,11S,14E,15aS)-11-hydroxy-3,6,14-trimethyl-10-methylidene-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 21725062
(2R)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid
CID 118012593
3-[(5R)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one
CID 190635
7'-Hydroxyseiridin
CID 10376475
(6E,11R,14E,15aS)-11-hydroxy-3,6,14-trimethyl-10-methylidene-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 10425917
[(7S,9S,10E,11aR)-7-acetyloxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 13895749
[(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 14021314
[(7R,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 14021315
3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one
CID 162850357
(2R)-4-methyl-2-octyl-5-oxo-2H-furan-3-carboxylic acid
CID 71450778

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one?
The IUPAC name of 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one (CID 11775944) is 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one is CCC(O)CCCC(O)C1=C(C)C(=O)OC1.
What is the InChIKey of 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one?
The InChIKey is XPQMGCGACCIMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-9(13)5-4-6-11(14)10-7-16-12(15)8(10)2/h9,11,13-14H,3-7H2,1-2H3.
What are the key properties of 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one?
3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one has a molecular weight of 228.29 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dihydroxyheptyl)-4-methyl-2H-furan-5-one is sourced from PubChem (CID 11775944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).