4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid

C12H20O5 — CID 122155371

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H20O5/c1-11(2,3)17-9(13)8-12(10(14)15)4-6-16-7-5-12/h4-8H2,1-3H3,(H,14,15)
InChIKeyQACCOGYLZTWYBC-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.60
Rot. Bonds3

About 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid

4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid (PubChem CID 122155371) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid
PubChem CID122155371
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H20O5/c1-11(2,3)17-9(13)8-12(10(14)15)4-6-16-7-5-12/h4-8H2,1-3H3,(H,14,15)
InChIKeyQACCOGYLZTWYBC-UHFFFAOYSA-N
XLogP1.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid (CID 122155371) is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid is CC(C)(C)OC(=O)CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid?
The InChIKey is QACCOGYLZTWYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-11(2,3)17-9(13)8-12(10(14)15)4-6-16-7-5-12/h4-8H2,1-3H3,(H,14,15).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid?
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid is sourced from PubChem (CID 122155371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).