2-benzyl-2-methylbutanoate

C12H15O2- — CID 53446573

IUPAC2-benzyl-2-methylbutanoate
SMILESCCC(C)(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H16O2/c1-3-12(2,11(13)14)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,13,14)/p-1
InChIKeyBDQWJOXTVXTACJ-UHFFFAOYSA-M
MW191.25 g/mol
LogP1.40
Rot. Bonds4

About 2-benzyl-2-methylbutanoate

2-benzyl-2-methylbutanoate (PubChem CID 53446573) has the molecular formula C12H15O2- and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-benzyl-2-methylbutanoate.

Molecular Properties

Compound Name2-benzyl-2-methylbutanoate
PubChem CID53446573
Molecular FormulaC12H15O2-
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name2-benzyl-2-methylbutanoate
SMILESCCC(C)(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H16O2/c1-3-12(2,11(13)14)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,13,14)/p-1
InChIKeyBDQWJOXTVXTACJ-UHFFFAOYSA-M
XLogP1.40
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
lithium;potassium;2-benzyl-2-ethylpropanedioate
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dipotassium;2-benzyl-2-tert-butylpropanedioate
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2-benzyl-2-hydroxybutanoic acid
CID 22013212
(2-ethyl-2-methylbutyl)benzene
CID 123641908
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride
CID 146469643
(2R)-2-benzyl-2,4-dimethylpentanoyl chloride
CID 146469685
azane;2,2-dimethylbutylbenzene
CID 175285583
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
2,2-dimethylbutane tribenzoate
CID 22607007
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-methylbutanoate?
The IUPAC name of 2-benzyl-2-methylbutanoate (CID 53446573) is 2-benzyl-2-methylbutanoate.
What is the SMILES notation for 2-benzyl-2-methylbutanoate?
The canonical SMILES for 2-benzyl-2-methylbutanoate is CCC(C)(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-benzyl-2-methylbutanoate?
The InChIKey is BDQWJOXTVXTACJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O2/c1-3-12(2,11(13)14)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 2-benzyl-2-methylbutanoate?
2-benzyl-2-methylbutanoate has a molecular weight of 191.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-methylbutanoate is sourced from PubChem (CID 53446573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).