4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid

C11H16O5 — CID 106469913

IUPAC4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCCO2)COCCC1=O
InChIInChI=1S/C11H16O5/c12-9-3-5-15-7-11(9,10(13)14)6-8-2-1-4-16-8/h8H,1-7H2,(H,13,14)
InChIKeyPQYFTKGFBKQLCV-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.62
Rot. Bonds3

About 4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid

4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid (PubChem CID 106469913) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid
PubChem CID106469913
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCCO2)COCCC1=O
InChIInChI=1S/C11H16O5/c12-9-3-5-15-7-11(9,10(13)14)6-8-2-1-4-16-8/h8H,1-7H2,(H,13,14)
InChIKeyPQYFTKGFBKQLCV-UHFFFAOYSA-N
XLogP0.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.62
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-cyclopentyl-4-oxooxane-3-carboxylic acid
CID 106470045
2-methyl-1-(oxolan-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 131165500
2-methyl-3-(oxolan-2-ylmethyl)oxolane-3-carboxylic acid
CID 114533651
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
[1-(oxolan-2-ylmethyl)cyclohexyl]methanol
CID 66024131
carbonochloridic acid;oxolan-2-ylmethanol
CID 161118728
1-(oxolan-2-ylmethylamino)-2,3-dihydroindene-1-carboxylic acid
CID 60992597
2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 40951021
3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470035
acetonitrile;2-(oxolan-2-yl)acetic acid
CID 67212386
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid?
The IUPAC name of 4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid (CID 106469913) is 4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid?
The canonical SMILES for 4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid is O=C(O)C1(CC2CCCO2)COCCC1=O.
What is the InChIKey of 4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid?
The InChIKey is PQYFTKGFBKQLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c12-9-3-5-15-7-11(9,10(13)14)6-8-2-1-4-16-8/h8H,1-7H2,(H,13,14).
What are the key properties of 4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid?
4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid has a molecular weight of 228.24 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(oxolan-2-ylmethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 106469913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).