benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate

C20H32O2 — CID 71241285

IUPACbenzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C(=O)OCc1ccccc1)C(C)(C)CC
InChIInChI=1S/C20H32O2/c1-7-19(3,4)14-17(20(5,6)8-2)18(21)22-15-16-12-10-9-11-13-16/h9-13,17H,7-8,14-15H2,1-6H3
InChIKeyPXNQROWCAYGXTI-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.61
Rot. Bonds8

About benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate

benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate (PubChem CID 71241285) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate.

Molecular Properties

Compound Namebenzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
PubChem CID71241285
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Namebenzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C(=O)OCc1ccccc1)C(C)(C)CC
InChIInChI=1S/C20H32O2/c1-7-19(3,4)14-17(20(5,6)8-2)18(21)22-15-16-12-10-9-11-13-16/h9-13,17H,7-8,14-15H2,1-6H3
InChIKeyPXNQROWCAYGXTI-UHFFFAOYSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3,3-dimethyl-2-propylpentanoate
CID 170003453
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 2-butan-2-yl-3,3-dimethylhexanoate
CID 144924267
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate
CID 154979450
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid
CID 174603528
benzyl 2-butylhexanoate
CID 175287311
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 2-amino-3-hydroxypentanoate
CID 68991672

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The IUPAC name of benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate (CID 71241285) is benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate.
What is the SMILES notation for benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The canonical SMILES for benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate is CCC(C)(C)CC(C(=O)OCc1ccccc1)C(C)(C)CC.
What is the InChIKey of benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The InChIKey is PXNQROWCAYGXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-7-19(3,4)14-17(20(5,6)8-2)18(21)22-15-16-12-10-9-11-13-16/h9-13,17H,7-8,14-15H2,1-6H3.
What are the key properties of benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate has a molecular weight of 304.47 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate is sourced from PubChem (CID 71241285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).