benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate

C32H38O6 — CID 10164871

IUPACbenzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
SMILESCC(C)(CCOc1ccc(OCCC(C)(C)C(=O)OCc2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H38O6/c1-31(2,29(33)37-23-25-11-7-5-8-12-25)19-21-35-27-15-17-28(18-16-27)36-22-20-32(3,4)30(34)38-24-26-13-9-6-10-14-26/h5-18H,19-24H2,1-4H3
InChIKeyWHRSIQCLTZUWOX-UHFFFAOYSA-N
MW518.65 g/mol
LogP6.76
Rot. Bonds14

About benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate

benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate (PubChem CID 10164871) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
PubChem CID10164871
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Namebenzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
SMILESCC(C)(CCOc1ccc(OCCC(C)(C)C(=O)OCc2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H38O6/c1-31(2,29(33)37-23-25-11-7-5-8-12-25)19-21-35-27-15-17-28(18-16-27)36-22-20-32(3,4)30(34)38-24-26-13-9-6-10-14-26/h5-18H,19-24H2,1-4H3
InChIKeyWHRSIQCLTZUWOX-UHFFFAOYSA-N
XLogP6.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
2-methyl-4-(4-phenylmethoxyphenoxy)butan-2-ol
CID 79353304
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid
CID 18752815
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
CID 138549970
4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
CID 18752649
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate?
The IUPAC name of benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate (CID 10164871) is benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate.
What is the SMILES notation for benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate?
The canonical SMILES for benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate is CC(C)(CCOc1ccc(OCCC(C)(C)C(=O)OCc2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate?
The InChIKey is WHRSIQCLTZUWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6/c1-31(2,29(33)37-23-25-11-7-5-8-12-25)19-21-35-27-15-17-28(18-16-27)36-22-20-32(3,4)30(34)38-24-26-13-9-6-10-14-26/h5-18H,19-24H2,1-4H3.
What are the key properties of benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate?
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate has a molecular weight of 518.65 g/mol, XLogP of 6.76, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate is sourced from PubChem (CID 10164871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).