butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate

C12H18O8 — CID 54735456

IUPACbutyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate
SMILESCCCCOC(=O)COC1=C(O)C(C(O)CO)OC1=O
InChIInChI=1S/C12H18O8/c1-2-3-4-18-8(15)6-19-11-9(16)10(7(14)5-13)20-12(11)17/h7,10,13-14,16H,2-6H2,1H3
InChIKeyUHVUSUNSWNRSSM-UHFFFAOYSA-N
MW290.27 g/mol
LogP-0.61
Rot. Bonds8

About butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate

butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate (PubChem CID 54735456) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate.

Molecular Properties

Compound Namebutyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate
PubChem CID54735456
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Namebutyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate
SMILESCCCCOC(=O)COC1=C(O)C(C(O)CO)OC1=O
InChIInChI=1S/C12H18O8/c1-2-3-4-18-8(15)6-19-11-9(16)10(7(14)5-13)20-12(11)17/h7,10,13-14,16H,2-6H2,1H3
InChIKeyUHVUSUNSWNRSSM-UHFFFAOYSA-N
XLogP-0.61
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate?
The IUPAC name of butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate (CID 54735456) is butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate.
What is the SMILES notation for butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate?
The canonical SMILES for butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate is CCCCOC(=O)COC1=C(O)C(C(O)CO)OC1=O.
What is the InChIKey of butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate?
The InChIKey is UHVUSUNSWNRSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-2-3-4-18-8(15)6-19-11-9(16)10(7(14)5-13)20-12(11)17/h7,10,13-14,16H,2-6H2,1H3.
What are the key properties of butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate?
butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate has a molecular weight of 290.27 g/mol, XLogP of -0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]acetate is sourced from PubChem (CID 54735456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).