benzyl 2-tert-butyl-4-methylpentanoate

C17H26O2 — CID 54399323

IUPACbenzyl 2-tert-butyl-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-13(2)11-15(17(3,4)5)16(18)19-12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3
InChIKeyFZHLJQXNKAMCRZ-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.44
Rot. Bonds5

About benzyl 2-tert-butyl-4-methylpentanoate

benzyl 2-tert-butyl-4-methylpentanoate (PubChem CID 54399323) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is benzyl 2-tert-butyl-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl 2-tert-butyl-4-methylpentanoate
PubChem CID54399323
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namebenzyl 2-tert-butyl-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-13(2)11-15(17(3,4)5)16(18)19-12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3
InChIKeyFZHLJQXNKAMCRZ-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl (3R)-3-tert-butyl-5-methylhexanoate
CID 167662397
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
CID 161313250
1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
CID 151930910
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate
CID 54534773
benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate
CID 10108142

Frequently Asked Questions

What is the IUPAC name of benzyl 2-tert-butyl-4-methylpentanoate?
The IUPAC name of benzyl 2-tert-butyl-4-methylpentanoate (CID 54399323) is benzyl 2-tert-butyl-4-methylpentanoate.
What is the SMILES notation for benzyl 2-tert-butyl-4-methylpentanoate?
The canonical SMILES for benzyl 2-tert-butyl-4-methylpentanoate is CC(C)CC(C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl 2-tert-butyl-4-methylpentanoate?
The InChIKey is FZHLJQXNKAMCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-13(2)11-15(17(3,4)5)16(18)19-12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3.
What are the key properties of benzyl 2-tert-butyl-4-methylpentanoate?
benzyl 2-tert-butyl-4-methylpentanoate has a molecular weight of 262.39 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-tert-butyl-4-methylpentanoate is sourced from PubChem (CID 54399323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).