dibenzyl 2-(3-oxocyclopentyl)propanedioate

C22H22O5 — CID 85350468

IUPACdibenzyl 2-(3-oxocyclopentyl)propanedioate
SMILESO=C1CCC(C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H22O5/c23-19-12-11-18(13-19)20(21(24)26-14-16-7-3-1-4-8-16)22(25)27-15-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2
InChIKeyDNAMBZWBZIHNSG-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.46
Rot. Bonds7

About dibenzyl 2-(3-oxocyclopentyl)propanedioate

dibenzyl 2-(3-oxocyclopentyl)propanedioate (PubChem CID 85350468) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is dibenzyl 2-(3-oxocyclopentyl)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(3-oxocyclopentyl)propanedioate
PubChem CID85350468
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Namedibenzyl 2-(3-oxocyclopentyl)propanedioate
SMILESO=C1CCC(C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H22O5/c23-19-12-11-18(13-19)20(21(24)26-14-16-7-3-1-4-8-16)22(25)27-15-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2
InChIKeyDNAMBZWBZIHNSG-UHFFFAOYSA-N
XLogP3.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.46
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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Related Compounds

Dibenzyl adipate
CID 75561
Propanedioic acid, 2-phenyl-, 1-(phenylmethyl) ester
CID 117278
Dibenzyl sebacate
CID 8790
Dibenzyl malonate
CID 84754
dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308
2-(3-Oxo-cyclohexyl)-malonic acid dibenzyl ester
CID 6636170
Dibenzyl azelate
CID 74734
Octanedioic acid, 1,8-bis(phenylmethyl) ester
CID 170648
2H-Pyran-2,4(3H)-dione, dihydro-6-phenyl-
CID 558696
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
(3-Methoxy-3-oxo-2-phenylpropyl) benzoate
CID 127030953
Prop-2-en-1-yl 3-oxo-2,4-diphenylbutanoate
CID 235738

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(3-oxocyclopentyl)propanedioate?
The IUPAC name of dibenzyl 2-(3-oxocyclopentyl)propanedioate (CID 85350468) is dibenzyl 2-(3-oxocyclopentyl)propanedioate.
What is the SMILES notation for dibenzyl 2-(3-oxocyclopentyl)propanedioate?
The canonical SMILES for dibenzyl 2-(3-oxocyclopentyl)propanedioate is O=C1CCC(C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1.
What is the InChIKey of dibenzyl 2-(3-oxocyclopentyl)propanedioate?
The InChIKey is DNAMBZWBZIHNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c23-19-12-11-18(13-19)20(21(24)26-14-16-7-3-1-4-8-16)22(25)27-15-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2.
What are the key properties of dibenzyl 2-(3-oxocyclopentyl)propanedioate?
dibenzyl 2-(3-oxocyclopentyl)propanedioate has a molecular weight of 366.41 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(3-oxocyclopentyl)propanedioate is sourced from PubChem (CID 85350468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).