dibenzyl 2-(2-methoxyethyl)propanedioate

C20H22O5 — CID 54144551

IUPACdibenzyl 2-(2-methoxyethyl)propanedioate
SMILESCOCCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22O5/c1-23-13-12-18(19(21)24-14-16-8-4-2-5-9-16)20(22)25-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyODKWKFQXXFYPLN-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.13
Rot. Bonds9

About dibenzyl 2-(2-methoxyethyl)propanedioate

dibenzyl 2-(2-methoxyethyl)propanedioate (PubChem CID 54144551) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is dibenzyl 2-(2-methoxyethyl)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(2-methoxyethyl)propanedioate
PubChem CID54144551
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namedibenzyl 2-(2-methoxyethyl)propanedioate
SMILESCOCCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22O5/c1-23-13-12-18(19(21)24-14-16-8-4-2-5-9-16)20(22)25-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyODKWKFQXXFYPLN-UHFFFAOYSA-N
XLogP3.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.13
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

benzyl 2-amino-4-methoxybutanoate
CID 62479875
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(2-methoxyethyl)propanedioate?
The IUPAC name of dibenzyl 2-(2-methoxyethyl)propanedioate (CID 54144551) is dibenzyl 2-(2-methoxyethyl)propanedioate.
What is the SMILES notation for dibenzyl 2-(2-methoxyethyl)propanedioate?
The canonical SMILES for dibenzyl 2-(2-methoxyethyl)propanedioate is COCCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(2-methoxyethyl)propanedioate?
The InChIKey is ODKWKFQXXFYPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-23-13-12-18(19(21)24-14-16-8-4-2-5-9-16)20(22)25-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3.
What are the key properties of dibenzyl 2-(2-methoxyethyl)propanedioate?
dibenzyl 2-(2-methoxyethyl)propanedioate has a molecular weight of 342.39 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(2-methoxyethyl)propanedioate is sourced from PubChem (CID 54144551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).