ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate

C11H18O6 — CID 106469748

IUPACethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CC(O)CO)COCCC1=O
InChIInChI=1S/C11H18O6/c1-2-17-10(15)11(5-8(13)6-12)7-16-4-3-9(11)14/h8,12-13H,2-7H2,1H3
InChIKeyXMSQMHPXLDQQKU-UHFFFAOYSA-N
MW246.26 g/mol
LogP-0.73
Rot. Bonds5

About ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate

ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate (PubChem CID 106469748) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate
PubChem CID106469748
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Nameethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CC(O)CO)COCCC1=O
InChIInChI=1S/C11H18O6/c1-2-17-10(15)11(5-8(13)6-12)7-16-4-3-9(11)14/h8,12-13H,2-7H2,1H3
InChIKeyXMSQMHPXLDQQKU-UHFFFAOYSA-N
XLogP-0.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate
CID 170615998
ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate
CID 106469721
ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate
CID 106469759
ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate
CID 106469799
ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate
CID 106469794
ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469828
ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate
CID 106469773
ethyl 3-[(2-methylphenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469647
ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469684
ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469689
3-decyl-4-oxooxane-3-carboxylic acid
CID 106470117
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate (CID 106469748) is ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate is CCOC(=O)C1(CC(O)CO)COCCC1=O.
What is the InChIKey of ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate?
The InChIKey is XMSQMHPXLDQQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-2-17-10(15)11(5-8(13)6-12)7-16-4-3-9(11)14/h8,12-13H,2-7H2,1H3.
What are the key properties of ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate?
ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate has a molecular weight of 246.26 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).