2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid

C8H12O4 — CID 3142067

IUPAC2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid
SMILESCC1(C)CC(CC(=O)O)C(=O)O1
InChIInChI=1S/C8H12O4/c1-8(2)4-5(3-6(9)10)7(11)12-8/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyXDUMFQUFEARYLP-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.80
Rot. Bonds2

About 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid

2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid (PubChem CID 3142067) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid
PubChem CID3142067
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid
SMILESCC1(C)CC(CC(=O)O)C(=O)O1
InChIInChI=1S/C8H12O4/c1-8(2)4-5(3-6(9)10)7(11)12-8/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyXDUMFQUFEARYLP-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-Dimethyloxolan-3-yl)acetic acid
CID 131017929
2-(5,5-Dimethyloxolan-3-yl)acetic acid
CID 131098872
3-(2,2-Dimethyl-5-oxooxolan-3-yl)propanoic acid
CID 71521827
2-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]acetic acid
CID 740831
2-Carboxymethyl-4-pentanolide
CID 12008548
7-Dimethyl-2-oxo-1-oxacycloheptane-4-carboxylic acid
CID 129670426
2-(5-Amyloxymethyl-2-oxotetrahydro-3-furyl)-propanoic acid
CID 129741842
2-(2-Oxo-5-propoxymethyltetrahydro-3-furyl)-propanoic acid
CID 129742433
2-Fluoro-2-(2,2,5,5-tetramethyloxolan-3-yl)acetic acid
CID 81357963
Methyl 2-(4,4,5,5-tetramethyl-2-oxooxolan-3-yl)acetate
CID 12652455
2-(4,4,5,5-Tetramethyl-2-oxooxolan-3-yl)acetic acid
CID 12652456
Methyl 3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoate
CID 71521826

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid?
The IUPAC name of 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid (CID 3142067) is 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid.
What is the SMILES notation for 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid?
The canonical SMILES for 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid is CC1(C)CC(CC(=O)O)C(=O)O1.
What is the InChIKey of 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid?
The InChIKey is XDUMFQUFEARYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2)4-5(3-6(9)10)7(11)12-8/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid?
2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid has a molecular weight of 172.18 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid is sourced from PubChem (CID 3142067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).