2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid

C12H22O5 — CID 87791388

IUPAC2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid
SMILESCC(C)(C)OC(CC(=O)O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O5/c1-10(2,3)12(9(15)16,7-8(13)14)17-11(4,5)6/h7H2,1-6H3,(H,13,14)(H,15,16)
InChIKeyJKZKLCAKSZKQBA-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.15
Rot. Bonds4

About 2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid

2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid (PubChem CID 87791388) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid.

Molecular Properties

Compound Name2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid
PubChem CID87791388
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid
SMILESCC(C)(C)OC(CC(=O)O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O5/c1-10(2,3)12(9(15)16,7-8(13)14)17-11(4,5)6/h7H2,1-6H3,(H,13,14)(H,15,16)
InChIKeyJKZKLCAKSZKQBA-UHFFFAOYSA-N
XLogP2.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
3-tert-butyl-2,3-dimethyl-2-silyloxypentanedioic acid
CID 173320003
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid
CID 18458326
3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3,3-dimethylbutanoic acid;yttrium
CID 59798482
azane;2-ethoxy-3-hydroxypentane-1,2,3-tricarboxylic acid
CID 174435504
4-amino-3,3-dimethylbutanoic acid
CID 910834
2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid
CID 87704431
3-amino-4-methoxy-3-methylbutanoic acid
CID 64666411
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
2-[(2-methylpropan-2-yl)oxy]-2-propylpentanoic acid
CID 114989189

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid?
The IUPAC name of 2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid (CID 87791388) is 2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid.
What is the SMILES notation for 2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid?
The canonical SMILES for 2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid is CC(C)(C)OC(CC(=O)O)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid?
The InChIKey is JKZKLCAKSZKQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-10(2,3)12(9(15)16,7-8(13)14)17-11(4,5)6/h7H2,1-6H3,(H,13,14)(H,15,16).
What are the key properties of 2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid?
2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid has a molecular weight of 246.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid is sourced from PubChem (CID 87791388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).