benzyl 2-tert-butyl-3,3-dimethylbutanoate

C17H26O2 — CID 130279218

IUPACbenzyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESCC(C)(C)C(C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-16(2,3)14(17(4,5)6)15(18)19-12-13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3
InChIKeyMWHNKAKNZLRTJB-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.44
Rot. Bonds3

About benzyl 2-tert-butyl-3,3-dimethylbutanoate

benzyl 2-tert-butyl-3,3-dimethylbutanoate (PubChem CID 130279218) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is benzyl 2-tert-butyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 2-tert-butyl-3,3-dimethylbutanoate
PubChem CID130279218
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namebenzyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESCC(C)(C)C(C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-16(2,3)14(17(4,5)6)15(18)19-12-13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3
InChIKeyMWHNKAKNZLRTJB-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
CID 161313250
(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride
CID 85291295
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid
CID 174603528
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate
CID 141266319
benzyl 2-acetyl-3-oxobutanoate
CID 15496135

Frequently Asked Questions

What is the IUPAC name of benzyl 2-tert-butyl-3,3-dimethylbutanoate?
The IUPAC name of benzyl 2-tert-butyl-3,3-dimethylbutanoate (CID 130279218) is benzyl 2-tert-butyl-3,3-dimethylbutanoate.
What is the SMILES notation for benzyl 2-tert-butyl-3,3-dimethylbutanoate?
The canonical SMILES for benzyl 2-tert-butyl-3,3-dimethylbutanoate is CC(C)(C)C(C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl 2-tert-butyl-3,3-dimethylbutanoate?
The InChIKey is MWHNKAKNZLRTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-16(2,3)14(17(4,5)6)15(18)19-12-13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3.
What are the key properties of benzyl 2-tert-butyl-3,3-dimethylbutanoate?
benzyl 2-tert-butyl-3,3-dimethylbutanoate has a molecular weight of 262.39 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-tert-butyl-3,3-dimethylbutanoate is sourced from PubChem (CID 130279218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).