2-ethoxy-2-(oxan-3-yl)acetic acid

C9H16O4 — CID 116769100

IUPAC2-ethoxy-2-(oxan-3-yl)acetic acid
SMILESCCOC(C(=O)O)C1CCCOC1
InChIInChI=1S/C9H16O4/c1-2-13-8(9(10)11)7-4-3-5-12-6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyYLLNXBGQMAHOPL-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.90
Rot. Bonds4

About 2-ethoxy-2-(oxan-3-yl)acetic acid

2-ethoxy-2-(oxan-3-yl)acetic acid (PubChem CID 116769100) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-ethoxy-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-ethoxy-2-(oxan-3-yl)acetic acid
PubChem CID116769100
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-ethoxy-2-(oxan-3-yl)acetic acid
SMILESCCOC(C(=O)O)C1CCCOC1
InChIInChI=1S/C9H16O4/c1-2-13-8(9(10)11)7-4-3-5-12-6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyYLLNXBGQMAHOPL-UHFFFAOYSA-N
XLogP0.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-methyl 2-hydroxy-3-(tetrahydro-2H-pyran-4-yl)propanoate
CID 53302223
4-Methoxy-2,2-dimethyloxane-4-carboxylic acid
CID 116769577
[3-Methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate
CID 45359263
[3-Methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate
CID 75528808
(2R,4S,5R)-2,3-difluoro-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68152538
2,3-Difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 77455219
Methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 91583780
(2R,4S)-2,3-difluoro-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 117713937
(2R)-6-[(2S)-2,3-dihydroxypropyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 129232877
(2R,5R)-2,3-difluoro-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 173929776
ethyl (2R)-2-hydroxy-2-[(3S)-4-oxooxan-3-yl]acetate
CID 122206730
Diethyl 5-hydroxy-6-oxotetrahydro-2h-pyran-2,3-dicarboxylate
CID 129864375

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-ethoxy-2-(oxan-3-yl)acetic acid (CID 116769100) is 2-ethoxy-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-ethoxy-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-ethoxy-2-(oxan-3-yl)acetic acid is CCOC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-ethoxy-2-(oxan-3-yl)acetic acid?
The InChIKey is YLLNXBGQMAHOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-13-8(9(10)11)7-4-3-5-12-6-7/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-ethoxy-2-(oxan-3-yl)acetic acid?
2-ethoxy-2-(oxan-3-yl)acetic acid has a molecular weight of 188.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 116769100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).