dibenzyl butanedioate

C18H18O4 — CID 7653

IUPACdibenzyl butanedioate
SMILESO=C(CCC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyODBOBZHTGBGYCK-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.25
Rot. Bonds7

About dibenzyl butanedioate

dibenzyl butanedioate (PubChem CID 7653) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is dibenzyl butanedioate.

Molecular Properties

Compound Namedibenzyl butanedioate
PubChem CID7653
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namedibenzyl butanedioate
SMILESO=C(CCC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyODBOBZHTGBGYCK-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dibenzyl butanedioate?
The IUPAC name of dibenzyl butanedioate (CID 7653) is dibenzyl butanedioate.
What is the SMILES notation for dibenzyl butanedioate?
The canonical SMILES for dibenzyl butanedioate is O=C(CCC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl butanedioate?
The InChIKey is ODBOBZHTGBGYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of dibenzyl butanedioate?
dibenzyl butanedioate has a molecular weight of 298.34 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl butanedioate is sourced from PubChem (CID 7653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).