benzyl 2,2-dimethyl-4-phenylhexanoate

C21H26O2 — CID 20596745

IUPACbenzyl 2,2-dimethyl-4-phenylhexanoate
SMILESCCC(CC(C)(C)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H26O2/c1-4-18(19-13-9-6-10-14-19)15-21(2,3)20(22)23-16-17-11-7-5-8-12-17/h5-14,18H,4,15-16H2,1-3H3
InChIKeyUJOODTHRDUSTIN-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.34
Rot. Bonds7

About benzyl 2,2-dimethyl-4-phenylhexanoate

benzyl 2,2-dimethyl-4-phenylhexanoate (PubChem CID 20596745) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is benzyl 2,2-dimethyl-4-phenylhexanoate.

Molecular Properties

Compound Namebenzyl 2,2-dimethyl-4-phenylhexanoate
PubChem CID20596745
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Namebenzyl 2,2-dimethyl-4-phenylhexanoate
SMILESCCC(CC(C)(C)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H26O2/c1-4-18(19-13-9-6-10-14-19)15-21(2,3)20(22)23-16-17-11-7-5-8-12-17/h5-14,18H,4,15-16H2,1-3H3
InChIKeyUJOODTHRDUSTIN-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 20813241
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid
CID 150763535

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethyl-4-phenylhexanoate?
The IUPAC name of benzyl 2,2-dimethyl-4-phenylhexanoate (CID 20596745) is benzyl 2,2-dimethyl-4-phenylhexanoate.
What is the SMILES notation for benzyl 2,2-dimethyl-4-phenylhexanoate?
The canonical SMILES for benzyl 2,2-dimethyl-4-phenylhexanoate is CCC(CC(C)(C)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2,2-dimethyl-4-phenylhexanoate?
The InChIKey is UJOODTHRDUSTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-4-18(19-13-9-6-10-14-19)15-21(2,3)20(22)23-16-17-11-7-5-8-12-17/h5-14,18H,4,15-16H2,1-3H3.
What are the key properties of benzyl 2,2-dimethyl-4-phenylhexanoate?
benzyl 2,2-dimethyl-4-phenylhexanoate has a molecular weight of 310.44 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethyl-4-phenylhexanoate is sourced from PubChem (CID 20596745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).