1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate

C22H24O6 — CID 101179268

IUPAC1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
SMILESCCOC(=O)CCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H24O6/c1-2-26-20(23)14-13-19(21(24)27-15-17-9-5-3-6-10-17)22(25)28-16-18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3
InChIKeyJBJMTDRVDVFLEN-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.43
Rot. Bonds10

About 1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate

1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate (PubChem CID 101179268) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
PubChem CID101179268
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
SMILESCCOC(=O)CCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H24O6/c1-2-26-20(23)14-13-19(21(24)27-15-17-9-5-3-6-10-17)22(25)28-16-18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3
InChIKeyJBJMTDRVDVFLEN-UHFFFAOYSA-N
XLogP3.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
ethyl (4S)-4-amino-5-phenylpentanoate
CID 46237823
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate
CID 174391048
ethyl 4-phenyl-4-phosphorosobutanoate
CID 174776094
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
benzyl (4S)-4-fluoropentanoate
CID 162416936

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate?
The IUPAC name of 1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate (CID 101179268) is 1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate is CCOC(=O)CCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate?
The InChIKey is JBJMTDRVDVFLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-2-26-20(23)14-13-19(21(24)27-15-17-9-5-3-6-10-17)22(25)28-16-18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3.
What are the key properties of 1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate?
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate is sourced from PubChem (CID 101179268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).