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

C9H14O4 — CID 71521827

IUPAC3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid
SMILESCC1(C)OC(=O)CC1CCC(=O)O
InChIInChI=1S/C9H14O4/c1-9(2)6(3-4-7(10)11)5-8(12)13-9/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyWHTXANKKINADEH-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.19
Rot. Bonds3

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

3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid (PubChem CID 71521827) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid
PubChem CID71521827
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid
SMILESCC1(C)OC(=O)CC1CCC(=O)O
InChIInChI=1S/C9H14O4/c1-9(2)6(3-4-7(10)11)5-8(12)13-9/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyWHTXANKKINADEH-UHFFFAOYSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5,5-Dimethyl-2-oxooxolan-3-yl)acetic acid
CID 3142067
Ethyl 2-(2,2,5,5-tetramethyloxolan-3-yl)acetate
CID 75478875
2-(2,5-Dimethyloxolan-3-yl)acetic acid
CID 131017929
2-(5,5-Dimethyloxolan-3-yl)acetic acid
CID 131098872
2-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]acetic acid
CID 740831
5-(2-Hydroxypropan-2-yl)-5-methyloxolan-2-one
CID 71348458
2-Fluoro-2-(2,2,5,5-tetramethyloxolan-3-yl)acetic acid
CID 81357963
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
Methyl 2-(5,5-dimethyl-2-oxooxolan-3-yl)acetate
CID 13758796
3-(4-Methyl-2,5-dioxooxolan-3-yl)propanoic acid
CID 57198479
4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid
CID 59000329

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid?
The IUPAC name of 3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid (CID 71521827) is 3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid is CC1(C)OC(=O)CC1CCC(=O)O.
What is the InChIKey of 3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid?
The InChIKey is WHTXANKKINADEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)6(3-4-7(10)11)5-8(12)13-9/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid?
3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-5-oxooxolan-3-yl)propanoic acid is sourced from PubChem (CID 71521827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).