3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C12H20O4 — CID 85255963

IUPAC3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCC1OC(=O)CCCC=CC(O)C1O
InChIInChI=1S/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3
InChIKeyIZFXFVSOQMEZKB-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.16
Rot. Bonds2

About 3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 85255963) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID85255963
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCC1OC(=O)CCCC=CC(O)C1O
InChIInChI=1S/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3
InChIKeyIZFXFVSOQMEZKB-UHFFFAOYSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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

Computed Properties (RDKit)

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

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Related Compounds

2-Arachidonylglycerol
CID 5282280
(2S)-2,3-Dihydroxypropyl (5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoate
CID 16019980
Glyceryl Ricinoleate
CID 6433266
1-Monoarachidin
CID 5282281
3-Arachidonoyl-sn-glycerol
CID 40490622
Hepoxilin B3
CID 16759353
Seimatopolide A
CID 57409555
2-Hydroxy-1-(hydroxymethyl)ethyl (6Z,9Z,12Z)-6,9,12-octadecatrienoate
CID 11646044
11,12,15-Theta
CID 11954043
11,14,15-Theta
CID 11954059
2-Arachidonoylglycerol, 2-AG
CID 5353310
Izfxfvsoqmezkb-mnfmdyebsa-
CID 10751829

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of 3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 85255963) is 3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for 3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for 3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is CCCC1OC(=O)CCCC=CC(O)C1O.
What is the InChIKey of 3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is IZFXFVSOQMEZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3.
What are the key properties of 3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 228.29 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 85255963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).