2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid

C15H26O4 — CID 118973516

IUPAC2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)CC1COC(=O)C1C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H26O4/c1-14(2,3)7-9-8-19-13(18)10(9)11(12(16)17)15(4,5)6/h9-11H,7-8H2,1-6H3,(H,16,17)
InChIKeyZTTBXQIBXSTPIX-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.96
Rot. Bonds3

About 2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid

2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid (PubChem CID 118973516) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid
PubChem CID118973516
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)CC1COC(=O)C1C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H26O4/c1-14(2,3)7-9-8-19-13(18)10(9)11(12(16)17)15(4,5)6/h9-11H,7-8H2,1-6H3,(H,16,17)
InChIKeyZTTBXQIBXSTPIX-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-2,2-dimethylpropyl] formate
CID 118968563
(3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one
CID 10081129
2-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutanoic acid
CID 130502975
3-(2,2-dimethylpropyl)-4-oxocyclopentane-1-carboxylic acid
CID 146260725
4,5-bis(2,2-dimethylpropyl)cyclohexane-1,2-dicarboxylic acid
CID 155177346
(3S,4R)-4-(hydroxymethyl)-3-(1-phenylbutyl)oxolan-2-one
CID 10243736
3-methyl-4-prop-1-enyloxolan-2-one
CID 123677303
(2R)-4,4-dimethyl-2-trimethylsilylpentanoic acid
CID 124629146
3-(1-hydroxyheptyl)-4-(hydroxymethyl)oxolan-2-one
CID 167625763
(3R)-3-(2-oxobutyl)oxetan-2-one
CID 59097298
(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951612
3-(2-methylpropyl)oxetan-2-one
CID 23090013

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid (CID 118973516) is 2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid is CC(C)(C)CC1COC(=O)C1C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid?
The InChIKey is ZTTBXQIBXSTPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-14(2,3)7-9-8-19-13(18)10(9)11(12(16)17)15(4,5)6/h9-11H,7-8H2,1-6H3,(H,16,17).
What are the key properties of 2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid?
2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropyl)-2-oxooxolan-3-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 118973516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).