benzyl 2-butan-2-yl-3,3-dimethylhexanoate

C19H30O2 — CID 144924267

IUPACbenzyl 2-butan-2-yl-3,3-dimethylhexanoate
SMILESCCCC(C)(C)C(C(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C19H30O2/c1-6-13-19(4,5)17(15(3)7-2)18(20)21-14-16-11-9-8-10-12-16/h8-12,15,17H,6-7,13-14H2,1-5H3
InChIKeyJZIDGRNGEOZMRZ-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.22
Rot. Bonds8

About benzyl 2-butan-2-yl-3,3-dimethylhexanoate

benzyl 2-butan-2-yl-3,3-dimethylhexanoate (PubChem CID 144924267) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is benzyl 2-butan-2-yl-3,3-dimethylhexanoate.

Molecular Properties

Compound Namebenzyl 2-butan-2-yl-3,3-dimethylhexanoate
PubChem CID144924267
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namebenzyl 2-butan-2-yl-3,3-dimethylhexanoate
SMILESCCCC(C)(C)C(C(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C19H30O2/c1-6-13-19(4,5)17(15(3)7-2)18(20)21-14-16-11-9-8-10-12-16/h8-12,15,17H,6-7,13-14H2,1-5H3
InChIKeyJZIDGRNGEOZMRZ-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 2-butylhexanoate
CID 175287311
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzyl 3,3-dimethyl-2-propylpentanoate
CID 170003453
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 71241285
benzyl (2S)-2-aminopropanoate
CID 726858

Frequently Asked Questions

What is the IUPAC name of benzyl 2-butan-2-yl-3,3-dimethylhexanoate?
The IUPAC name of benzyl 2-butan-2-yl-3,3-dimethylhexanoate (CID 144924267) is benzyl 2-butan-2-yl-3,3-dimethylhexanoate.
What is the SMILES notation for benzyl 2-butan-2-yl-3,3-dimethylhexanoate?
The canonical SMILES for benzyl 2-butan-2-yl-3,3-dimethylhexanoate is CCCC(C)(C)C(C(=O)OCc1ccccc1)C(C)CC.
What is the InChIKey of benzyl 2-butan-2-yl-3,3-dimethylhexanoate?
The InChIKey is JZIDGRNGEOZMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-13-19(4,5)17(15(3)7-2)18(20)21-14-16-11-9-8-10-12-16/h8-12,15,17H,6-7,13-14H2,1-5H3.
What are the key properties of benzyl 2-butan-2-yl-3,3-dimethylhexanoate?
benzyl 2-butan-2-yl-3,3-dimethylhexanoate has a molecular weight of 290.45 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-butan-2-yl-3,3-dimethylhexanoate is sourced from PubChem (CID 144924267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).