dibenzyl 4-oxoheptanedioate

C21H22O5 — CID 14639376

IUPACdibenzyl 4-oxoheptanedioate
SMILESO=C(CCC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1
InChIInChI=1S/C21H22O5/c22-19(11-13-20(23)25-15-17-7-3-1-4-8-17)12-14-21(24)26-16-18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyCYMARVGAVHILJX-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.60
Rot. Bonds10

About dibenzyl 4-oxoheptanedioate

dibenzyl 4-oxoheptanedioate (PubChem CID 14639376) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is dibenzyl 4-oxoheptanedioate.

Molecular Properties

Compound Namedibenzyl 4-oxoheptanedioate
PubChem CID14639376
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namedibenzyl 4-oxoheptanedioate
SMILESO=C(CCC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1
InChIInChI=1S/C21H22O5/c22-19(11-13-20(23)25-15-17-7-3-1-4-8-17)12-14-21(24)26-16-18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyCYMARVGAVHILJX-UHFFFAOYSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-oxoheptanoate
CID 172815327
benzyl 5-chloro-4-oxopentanoate
CID 150288604
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
CID 130277259
benzyl 4-oxo-5-(4-phenylphenyl)pentanoate
CID 167054854
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
azane;benzyl 3-phenylpropanoate
CID 175136325
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
benzyl 4-phenylbutanoate
CID 11961623
CID 173397882
CID 173397882

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-oxoheptanedioate?
The IUPAC name of dibenzyl 4-oxoheptanedioate (CID 14639376) is dibenzyl 4-oxoheptanedioate.
What is the SMILES notation for dibenzyl 4-oxoheptanedioate?
The canonical SMILES for dibenzyl 4-oxoheptanedioate is O=C(CCC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4-oxoheptanedioate?
The InChIKey is CYMARVGAVHILJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c22-19(11-13-20(23)25-15-17-7-3-1-4-8-17)12-14-21(24)26-16-18-9-5-2-6-10-18/h1-10H,11-16H2.
What are the key properties of dibenzyl 4-oxoheptanedioate?
dibenzyl 4-oxoheptanedioate has a molecular weight of 354.40 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-oxoheptanedioate is sourced from PubChem (CID 14639376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).