ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate

C15H26O8 — CID 69331159

IUPACethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate
SMILESCCOC(=O)C(C)(O)C1CCC(=O)O1.COCC(C)OC(C)=O
InChIInChI=1S/C9H14O5.C6H12O3/c1-3-13-8(11)9(2,12)6-4-5-7(10)14-6;1-5(4-8-3)9-6(2)7/h6,12H,3-5H2,1-2H3;5H,4H2,1-3H3
InChIKeyGKRQTOLLSANVLU-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.59
Rot. Bonds6

About ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate

ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate (PubChem CID 69331159) has the molecular formula C15H26O8 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate
PubChem CID69331159
Molecular FormulaC15H26O8
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Nameethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate
SMILESCCOC(=O)C(C)(O)C1CCC(=O)O1.COCC(C)OC(C)=O
InChIInChI=1S/C9H14O5.C6H12O3/c1-3-13-8(11)9(2,12)6-4-5-7(10)14-6;1-5(4-8-3)9-6(2)7/h6,12H,3-5H2,1-2H3;5H,4H2,1-3H3
InChIKeyGKRQTOLLSANVLU-UHFFFAOYSA-N
XLogP0.59
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate?
The IUPAC name of ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate (CID 69331159) is ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate is CCOC(=O)C(C)(O)C1CCC(=O)O1.COCC(C)OC(C)=O.
What is the InChIKey of ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate?
The InChIKey is GKRQTOLLSANVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5.C6H12O3/c1-3-13-8(11)9(2,12)6-4-5-7(10)14-6;1-5(4-8-3)9-6(2)7/h6,12H,3-5H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate?
ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate has a molecular weight of 334.37 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate is sourced from PubChem (CID 69331159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).