dibenzyl 2-(3-oxocyclohexyl)propanedioate

C23H24O5 — CID 6636170

IUPACdibenzyl 2-(3-oxocyclohexyl)propanedioate
SMILESO=C1CCCC(C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H24O5/c24-20-13-7-12-19(14-20)21(22(25)27-15-17-8-3-1-4-9-17)23(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19,21H,7,12-16H2
InChIKeyJBDPMSUIIDZEPI-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.85
Rot. Bonds7

About dibenzyl 2-(3-oxocyclohexyl)propanedioate

dibenzyl 2-(3-oxocyclohexyl)propanedioate (PubChem CID 6636170) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is dibenzyl 2-(3-oxocyclohexyl)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(3-oxocyclohexyl)propanedioate
PubChem CID6636170
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Namedibenzyl 2-(3-oxocyclohexyl)propanedioate
SMILESO=C1CCCC(C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H24O5/c24-20-13-7-12-19(14-20)21(22(25)27-15-17-8-3-1-4-9-17)23(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19,21H,7,12-16H2
InChIKeyJBDPMSUIIDZEPI-UHFFFAOYSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(3-oxocyclohexyl)propanedioate?
The IUPAC name of dibenzyl 2-(3-oxocyclohexyl)propanedioate (CID 6636170) is dibenzyl 2-(3-oxocyclohexyl)propanedioate.
What is the SMILES notation for dibenzyl 2-(3-oxocyclohexyl)propanedioate?
The canonical SMILES for dibenzyl 2-(3-oxocyclohexyl)propanedioate is O=C1CCCC(C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1.
What is the InChIKey of dibenzyl 2-(3-oxocyclohexyl)propanedioate?
The InChIKey is JBDPMSUIIDZEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5/c24-20-13-7-12-19(14-20)21(22(25)27-15-17-8-3-1-4-9-17)23(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19,21H,7,12-16H2.
What are the key properties of dibenzyl 2-(3-oxocyclohexyl)propanedioate?
dibenzyl 2-(3-oxocyclohexyl)propanedioate has a molecular weight of 380.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(3-oxocyclohexyl)propanedioate is sourced from PubChem (CID 6636170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).