diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol

C24H36O8 — CID 153379525

IUPACdiethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol
SMILESC#CCCOC(C)COC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC.CC(C)(O)O
InChIInChI=1S/C21H28O6.C3H8O2/c1-5-8-14-26-17(4)16-27-21(19(22)24-6-2,20(23)25-7-3)15-18-12-10-9-11-13-18;1-3(2,4)5/h1,9-13,17H,6-8,14-16H2,2-4H3;4-5H,1-2H3
InChIKeyHCTXHVLTWHBSTR-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.25
Rot. Bonds12

About diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol

diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol (PubChem CID 153379525) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol.

Molecular Properties

Compound Namediethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol
PubChem CID153379525
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Namediethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol
SMILESC#CCCOC(C)COC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC.CC(C)(O)O
InChIInChI=1S/C21H28O6.C3H8O2/c1-5-8-14-26-17(4)16-27-21(19(22)24-6-2,20(23)25-7-3)15-18-12-10-9-11-13-18;1-3(2,4)5/h1,9-13,17H,6-8,14-16H2,2-4H3;4-5H,1-2H3
InChIKeyHCTXHVLTWHBSTR-UHFFFAOYSA-N
XLogP2.25
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol?
The IUPAC name of diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol (CID 153379525) is diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol.
What is the SMILES notation for diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol?
The canonical SMILES for diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol is C#CCCOC(C)COC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC.CC(C)(O)O.
What is the InChIKey of diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol?
The InChIKey is HCTXHVLTWHBSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6.C3H8O2/c1-5-8-14-26-17(4)16-27-21(19(22)24-6-2,20(23)25-7-3)15-18-12-10-9-11-13-18;1-3(2,4)5/h1,9-13,17H,6-8,14-16H2,2-4H3;4-5H,1-2H3.
What are the key properties of diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol?
diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol has a molecular weight of 452.54 g/mol, XLogP of 2.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-(2-but-3-ynoxypropoxy)propanedioate;propane-2,2-diol is sourced from PubChem (CID 153379525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).