3-methylbutanoate;toluene

C12H17O2- — CID 19842073

IUPAC3-methylbutanoate;toluene
SMILESCC(C)CC(=O)[O-].Cc1ccccc1
InChIInChI=1S/C7H8.C5H10O2/c1-7-5-3-2-4-6-7;1-4(2)3-5(6)7/h2-6H,1H3;4H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyXRBSEGDYCUGMJJ-UHFFFAOYSA-M
MW193.27 g/mol
LogP1.78
Rot. Bonds2

About 3-methylbutanoate;toluene

3-methylbutanoate;toluene (PubChem CID 19842073) has the molecular formula C12H17O2- and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-methylbutanoate;toluene.

Molecular Properties

Compound Name3-methylbutanoate;toluene
PubChem CID19842073
Molecular FormulaC12H17O2-
Molecular Weight193.27 g/mol
Exact Mass193.12
IUPAC Name3-methylbutanoate;toluene
SMILESCC(C)CC(=O)[O-].Cc1ccccc1
InChIInChI=1S/C7H8.C5H10O2/c1-7-5-3-2-4-6-7;1-4(2)3-5(6)7/h2-6H,1H3;4H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyXRBSEGDYCUGMJJ-UHFFFAOYSA-M
XLogP1.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylbutanoate benzoate
CID 22761912
potassium;hydrogen carbonate;toluene
CID 174871430
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
calcium bis(3-methylbutanoate)
CID 6453767
ethanol;4-methylpentan-2-one;propan-2-ol;toluene
CID 158726124
(3S)-3-phenylbutanoate
CID 6950118
2,6-dimethylheptan-4-one;1,4-xylene
CID 70503285
2-methylpropanoic acid;toluene;trihydrochloride
CID 174408156
2,4-dimethylpentan-3-one;toluene
CID 68919843
formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene
CID 174781417
bis(3-methylbutanoate);propan-2-olate;titanium(3+)
CID 175820867
2-aminopropanoic acid;toluene
CID 18362169

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoate;toluene?
The IUPAC name of 3-methylbutanoate;toluene (CID 19842073) is 3-methylbutanoate;toluene.
What is the SMILES notation for 3-methylbutanoate;toluene?
The canonical SMILES for 3-methylbutanoate;toluene is CC(C)CC(=O)[O-].Cc1ccccc1.
What is the InChIKey of 3-methylbutanoate;toluene?
The InChIKey is XRBSEGDYCUGMJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8.C5H10O2/c1-7-5-3-2-4-6-7;1-4(2)3-5(6)7/h2-6H,1H3;4H,3H2,1-2H3,(H,6,7)/p-1.
What are the key properties of 3-methylbutanoate;toluene?
3-methylbutanoate;toluene has a molecular weight of 193.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoate;toluene is sourced from PubChem (CID 19842073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).