dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate

C31H40O6 — CID 10185803

IUPACdibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
SMILESCC(C)(CCC(=O)CCCC(=O)CCC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H40O6/c1-30(2,28(34)36-22-24-12-7-5-8-13-24)20-18-26(32)16-11-17-27(33)19-21-31(3,4)29(35)37-23-25-14-9-6-10-15-25/h5-10,12-15H,11,16-23H2,1-4H3
InChIKeyKNBORSPHBSZAMJ-UHFFFAOYSA-N
MW508.66 g/mol
LogP6.39
Rot. Bonds16

About dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate

dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate (PubChem CID 10185803) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate.

Molecular Properties

Compound Namedibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
PubChem CID10185803
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Namedibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
SMILESCC(C)(CCC(=O)CCCC(=O)CCC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H40O6/c1-30(2,28(34)36-22-24-12-7-5-8-13-24)20-18-26(32)16-11-17-27(33)19-21-31(3,4)29(35)37-23-25-14-9-6-10-15-25/h5-10,12-15H,11,16-23H2,1-4H3
InChIKeyKNBORSPHBSZAMJ-UHFFFAOYSA-N
XLogP6.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 167080200
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benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
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4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
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CID 67630480
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
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benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987
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CID 87985214

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate?
The IUPAC name of dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate (CID 10185803) is dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate.
What is the SMILES notation for dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate?
The canonical SMILES for dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate is CC(C)(CCC(=O)CCCC(=O)CCC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate?
The InChIKey is KNBORSPHBSZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6/c1-30(2,28(34)36-22-24-12-7-5-8-13-24)20-18-26(32)16-11-17-27(33)19-21-31(3,4)29(35)37-23-25-14-9-6-10-15-25/h5-10,12-15H,11,16-23H2,1-4H3.
What are the key properties of dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate?
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate has a molecular weight of 508.66 g/mol, XLogP of 6.39, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate is sourced from PubChem (CID 10185803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).