dibenzyl decanedioate

C24H30O4 — CID 8790

IUPACdibenzyl decanedioate
SMILESO=C(CCCCCCCCC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H30O4/c25-23(27-19-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(26)28-20-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2
InChIKeyDVLXEVMGHXWBOZ-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.59
Rot. Bonds13

About dibenzyl decanedioate

dibenzyl decanedioate (PubChem CID 8790) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is dibenzyl decanedioate.

Molecular Properties

Compound Namedibenzyl decanedioate
PubChem CID8790
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namedibenzyl decanedioate
SMILESO=C(CCCCCCCCC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H30O4/c25-23(27-19-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(26)28-20-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2
InChIKeyDVLXEVMGHXWBOZ-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl decanedioate?
The IUPAC name of dibenzyl decanedioate (CID 8790) is dibenzyl decanedioate.
What is the SMILES notation for dibenzyl decanedioate?
The canonical SMILES for dibenzyl decanedioate is O=C(CCCCCCCCC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl decanedioate?
The InChIKey is DVLXEVMGHXWBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c25-23(27-19-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(26)28-20-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2.
What are the key properties of dibenzyl decanedioate?
dibenzyl decanedioate has a molecular weight of 382.50 g/mol, XLogP of 5.59, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl decanedioate is sourced from PubChem (CID 8790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).