4-ethoxy-2-methyloxane-4-carboxylic acid

C9H16O4 — CID 116769248

IUPAC4-ethoxy-2-methyloxane-4-carboxylic acid
SMILESCCOC1(C(=O)O)CCOC(C)C1
InChIInChI=1S/C9H16O4/c1-3-13-9(8(10)11)4-5-12-7(2)6-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyRFOOYKWUOPXGDZ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.05
Rot. Bonds3

About 4-ethoxy-2-methyloxane-4-carboxylic acid

4-ethoxy-2-methyloxane-4-carboxylic acid (PubChem CID 116769248) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-ethoxy-2-methyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-ethoxy-2-methyloxane-4-carboxylic acid
PubChem CID116769248
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-ethoxy-2-methyloxane-4-carboxylic acid
SMILESCCOC1(C(=O)O)CCOC(C)C1
InChIInChI=1S/C9H16O4/c1-3-13-9(8(10)11)4-5-12-7(2)6-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyRFOOYKWUOPXGDZ-UHFFFAOYSA-N
XLogP1.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-hydroxyoxane-4-carboxylate
CID 13860557
4-Methoxyoxane-4-carboxylic acid
CID 40152272
Methyl 2-hydroxy-4-methoxy-4-methylpentanoate
CID 106676209
2-Ethoxy-2-(oxan-3-yl)acetic acid
CID 116769100
4-Methoxy-2,2-dimethyloxane-4-carboxylic acid
CID 116769577
[(3R,4S,5S,6R)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate
CID 67531090
[(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate
CID 67532434
[(2S,3R)-3-hydroxy-3-methyloxan-2-yl]methyl acetate
CID 10976238
(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoic acid
CID 11746497
[(2S,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate
CID 15150150
[(2R,3R)-3-hydroxy-3-methyl-6-oxooxan-2-yl]methyl acetate
CID 15150151
ethyl (2R,3S,4S)-2,3,4-trihydroxy-3-methylhexanoate
CID 134896021

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methyloxane-4-carboxylic acid?
The IUPAC name of 4-ethoxy-2-methyloxane-4-carboxylic acid (CID 116769248) is 4-ethoxy-2-methyloxane-4-carboxylic acid.
What is the SMILES notation for 4-ethoxy-2-methyloxane-4-carboxylic acid?
The canonical SMILES for 4-ethoxy-2-methyloxane-4-carboxylic acid is CCOC1(C(=O)O)CCOC(C)C1.
What is the InChIKey of 4-ethoxy-2-methyloxane-4-carboxylic acid?
The InChIKey is RFOOYKWUOPXGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-13-9(8(10)11)4-5-12-7(2)6-9/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 4-ethoxy-2-methyloxane-4-carboxylic acid?
4-ethoxy-2-methyloxane-4-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methyloxane-4-carboxylic acid is sourced from PubChem (CID 116769248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).