diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate

C18H26O5 — CID 135197301

IUPACdiethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H26O5/c1-6-21-15(19)18(16(20)22-7-2,23-17(3,4)5)13-14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3
InChIKeyIYROUOAIESEDSJ-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.91
Rot. Bonds7

About diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate

diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate (PubChem CID 135197301) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
PubChem CID135197301
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namediethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H26O5/c1-6-21-15(19)18(16(20)22-7-2,23-17(3,4)5)13-14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3
InChIKeyIYROUOAIESEDSJ-UHFFFAOYSA-N
XLogP2.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.91
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

2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
azane;ethyl 2-(dimethylamino)-2-methyl-3-phenylpropanoate;hydroiodide
CID 174880541
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 141009558
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate (CID 135197301) is diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate is CCOC(=O)C(Cc1ccccc1)(OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate?
The InChIKey is IYROUOAIESEDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-6-21-15(19)18(16(20)22-7-2,23-17(3,4)5)13-14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3.
What are the key properties of diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate?
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate has a molecular weight of 322.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate is sourced from PubChem (CID 135197301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).