3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid

C10H16O5 — CID 103973485

IUPAC3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)C1CCOCC1
InChIInChI=1S/C10H16O5/c1-2-15-10(13)8(9(11)12)7-3-5-14-6-4-7/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeySVORNHSGVOIVMN-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.68
Rot. Bonds4

About 3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid

3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid (PubChem CID 103973485) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
PubChem CID103973485
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)C1CCOCC1
InChIInChI=1S/C10H16O5/c1-2-15-10(13)8(9(11)12)7-3-5-14-6-4-7/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeySVORNHSGVOIVMN-UHFFFAOYSA-N
XLogP0.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494
ethyl 2-amino-3-hydroxy-3-(oxan-4-yl)propanoate
CID 66206954
lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate
CID 160833087
ethyl 2-formamido-2-(oxan-4-yl)acetate
CID 86612132
diethyl 2-(4-methoxycyclohexyl)propanedioate
CID 166470124
ethyl 2,2-difluoro-3-hydroxy-3-(oxan-4-yl)propanoate
CID 62396778
ethyl 2-(oxane-4-carbonyl)pentanoate
CID 83048896
ethyl 2-(oxan-4-ylmethylamino)butanoate
CID 64670157
diethyl 2-[2-(oxan-4-yl)ethoxy]propanedioate
CID 67554415
ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate
CID 91318150
ethyl 2,2-bis(4-methyloxan-4-yl)acetate
CID 175344737
ethyl 3-(oxan-4-yl)-3-piperidin-1-ylpropanoate
CID 64541395

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid (CID 103973485) is 3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid is CCOC(=O)C(C(=O)O)C1CCOCC1.
What is the InChIKey of 3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
The InChIKey is SVORNHSGVOIVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-2-15-10(13)8(9(11)12)7-3-5-14-6-4-7/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid?
3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid has a molecular weight of 216.23 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid is sourced from PubChem (CID 103973485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).