(2-carboxyoxy-2-methylpropyl) acetate

C7H12O5 — CID 151546232

IUPAC(2-carboxyoxy-2-methylpropyl) acetate
SMILESCC(=O)OCC(C)(C)OC(=O)O
InChIInChI=1S/C7H12O5/c1-5(8)11-4-7(2,3)12-6(9)10/h4H2,1-3H3,(H,9,10)
InChIKeyPZNGOQBOUVKPHT-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.02
Rot. Bonds3

About (2-carboxyoxy-2-methylpropyl) acetate

(2-carboxyoxy-2-methylpropyl) acetate (PubChem CID 151546232) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2-carboxyoxy-2-methylpropyl) acetate.

Molecular Properties

Compound Name(2-carboxyoxy-2-methylpropyl) acetate
PubChem CID151546232
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(2-carboxyoxy-2-methylpropyl) acetate
SMILESCC(=O)OCC(C)(C)OC(=O)O
InChIInChI=1S/C7H12O5/c1-5(8)11-4-7(2,3)12-6(9)10/h4H2,1-3H3,(H,9,10)
InChIKeyPZNGOQBOUVKPHT-UHFFFAOYSA-N
XLogP1.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-acetyloxy-2-methylpropoxy)-2-methylpropyl] acetate
CID 138481076
2,2-dimethylpropyl acetate
CID 13552
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
(1-amino-2-methylpropan-2-yl) acetate
CID 20827160
(2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate
CID 71334401
(1-amino-2-methylpropan-2-yl) acetate;hydrochloride
CID 86587340
(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
[(2R)-2-amino-3-hydroxy-2-methylpropyl] acetate
CID 10844523
3-acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonate;carbanylium
CID 158265529
(2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid
CID 102238422
(2,2-diethyl-3,3-dimethylbutyl) acetate
CID 21363584

Frequently Asked Questions

What is the IUPAC name of (2-carboxyoxy-2-methylpropyl) acetate?
The IUPAC name of (2-carboxyoxy-2-methylpropyl) acetate (CID 151546232) is (2-carboxyoxy-2-methylpropyl) acetate.
What is the SMILES notation for (2-carboxyoxy-2-methylpropyl) acetate?
The canonical SMILES for (2-carboxyoxy-2-methylpropyl) acetate is CC(=O)OCC(C)(C)OC(=O)O.
What is the InChIKey of (2-carboxyoxy-2-methylpropyl) acetate?
The InChIKey is PZNGOQBOUVKPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-5(8)11-4-7(2,3)12-6(9)10/h4H2,1-3H3,(H,9,10).
What are the key properties of (2-carboxyoxy-2-methylpropyl) acetate?
(2-carboxyoxy-2-methylpropyl) acetate has a molecular weight of 176.17 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyoxy-2-methylpropyl) acetate is sourced from PubChem (CID 151546232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).