2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium

C13H29NO2 — CID 87298989

IUPAC2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium
SMILESCC(C)(C)C(=O)[O-].CC[NH+](C(C)C)C(C)C
InChIInChI=1S/C8H19N.C5H10O2/c1-6-9(7(2)3)8(4)5;1-5(2,3)4(6)7/h7-8H,6H2,1-5H3;1-3H3,(H,6,7)
InChIKeyGLCIIPGGAQEMMB-UHFFFAOYSA-N
MW231.38 g/mol
LogP0.49
Rot. Bonds3

About 2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium

2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium (PubChem CID 87298989) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is 2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium
PubChem CID87298989
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Name2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium
SMILESCC(C)(C)C(=O)[O-].CC[NH+](C(C)C)C(C)C
InChIInChI=1S/C8H19N.C5H10O2/c1-6-9(7(2)3)8(4)5;1-5(2,3)4(6)7/h7-8H,6H2,1-5H3;1-3H3,(H,6,7)
InChIKeyGLCIIPGGAQEMMB-UHFFFAOYSA-N
XLogP0.49
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

iodanium 2,2-dimethylpropanoate
CID 172810367
potassium 2,2-dimethylpropanoate
CID 23662159
2,2-dimethylpropanoate;palladium
CID 146681285
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145
CID 170847809
CID 170847809
(2,2-dimethylpropanoate);docosakis(iron(3+));dodecakis(oxygen(2-));dodecahydroxide
CID 139166121
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
dimethyl(propan-2-yl)azanium acetate
CID 22134361
magnesium 2-butan-2-yl-2-methylpropanedioate
CID 153424031
decyl(dimethyl)azanium;2,2-dimethylpropanoate
CID 87523639
aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)
CID 173091760

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium?
The IUPAC name of 2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium (CID 87298989) is 2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium.
What is the SMILES notation for 2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium?
The canonical SMILES for 2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium is CC(C)(C)C(=O)[O-].CC[NH+](C(C)C)C(C)C.
What is the InChIKey of 2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium?
The InChIKey is GLCIIPGGAQEMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C5H10O2/c1-6-9(7(2)3)8(4)5;1-5(2,3)4(6)7/h7-8H,6H2,1-5H3;1-3H3,(H,6,7).
What are the key properties of 2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium?
2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium has a molecular weight of 231.38 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium is sourced from PubChem (CID 87298989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).