ethyl 2-hydroxy-3-propoxypropanoate

C8H16O4 — CID 79567135

IUPACethyl 2-hydroxy-3-propoxypropanoate
SMILESCCCOCC(O)C(=O)OCC
InChIInChI=1S/C8H16O4/c1-3-5-11-6-7(9)8(10)12-4-2/h7,9H,3-6H2,1-2H3
InChIKeyQYVCUEWHDPDKQI-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.34
Rot. Bonds6

About ethyl 2-hydroxy-3-propoxypropanoate

ethyl 2-hydroxy-3-propoxypropanoate (PubChem CID 79567135) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-propoxypropanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-propoxypropanoate
PubChem CID79567135
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Nameethyl 2-hydroxy-3-propoxypropanoate
SMILESCCCOCC(O)C(=O)OCC
InChIInChI=1S/C8H16O4/c1-3-5-11-6-7(9)8(10)12-4-2/h7,9H,3-6H2,1-2H3
InChIKeyQYVCUEWHDPDKQI-UHFFFAOYSA-N
XLogP0.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-hydroxy-3-propoxypropanoate?
The IUPAC name of ethyl 2-hydroxy-3-propoxypropanoate (CID 79567135) is ethyl 2-hydroxy-3-propoxypropanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-propoxypropanoate?
The canonical SMILES for ethyl 2-hydroxy-3-propoxypropanoate is CCCOCC(O)C(=O)OCC.
What is the InChIKey of ethyl 2-hydroxy-3-propoxypropanoate?
The InChIKey is QYVCUEWHDPDKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-3-5-11-6-7(9)8(10)12-4-2/h7,9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-3-propoxypropanoate?
ethyl 2-hydroxy-3-propoxypropanoate has a molecular weight of 176.21 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-propoxypropanoate is sourced from PubChem (CID 79567135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).