ethyl 2-hydroxy-2-propoxypropanoate

C8H16O4 — CID 100919605

IUPACethyl 2-hydroxy-2-propoxypropanoate
SMILESCCCOC(C)(O)C(=O)OCC
InChIInChI=1S/C8H16O4/c1-4-6-12-8(3,10)7(9)11-5-2/h10H,4-6H2,1-3H3
InChIKeyKUFAERREKDUJKX-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.68
Rot. Bonds5

About ethyl 2-hydroxy-2-propoxypropanoate

ethyl 2-hydroxy-2-propoxypropanoate (PubChem CID 100919605) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-propoxypropanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-propoxypropanoate
PubChem CID100919605
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Nameethyl 2-hydroxy-2-propoxypropanoate
SMILESCCCOC(C)(O)C(=O)OCC
InChIInChI=1S/C8H16O4/c1-4-6-12-8(3,10)7(9)11-5-2/h10H,4-6H2,1-3H3
InChIKeyKUFAERREKDUJKX-UHFFFAOYSA-N
XLogP0.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-propoxypropanoate?
The IUPAC name of ethyl 2-hydroxy-2-propoxypropanoate (CID 100919605) is ethyl 2-hydroxy-2-propoxypropanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-propoxypropanoate?
The canonical SMILES for ethyl 2-hydroxy-2-propoxypropanoate is CCCOC(C)(O)C(=O)OCC.
What is the InChIKey of ethyl 2-hydroxy-2-propoxypropanoate?
The InChIKey is KUFAERREKDUJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-6-12-8(3,10)7(9)11-5-2/h10H,4-6H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-2-propoxypropanoate?
ethyl 2-hydroxy-2-propoxypropanoate has a molecular weight of 176.21 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-propoxypropanoate is sourced from PubChem (CID 100919605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).