diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate

C31H42O9 — CID 70146354

IUPACdiethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate
SMILESCCOC(=O)C(C)(CCc1ccccc1OCc1ccccc1)C(=O)OCC.CCOC(=O)C(C)C(=O)OCC
InChIInChI=1S/C23H28O5.C8H14O4/c1-4-26-21(24)23(3,22(25)27-5-2)16-15-19-13-9-10-14-20(19)28-17-18-11-7-6-8-12-18;1-4-11-7(9)6(3)8(10)12-5-2/h6-14H,4-5,15-17H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyHFGNOTHYZTWZKY-UHFFFAOYSA-N
MW558.67 g/mol
LogP5.08
Rot. Bonds14

About diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate

diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate (PubChem CID 70146354) has the molecular formula C31H42O9 and a molecular weight of 558.67 g/mol. Its IUPAC name is diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate
PubChem CID70146354
Molecular FormulaC31H42O9
Molecular Weight558.67 g/mol
Exact Mass558.28
IUPAC Namediethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate
SMILESCCOC(=O)C(C)(CCc1ccccc1OCc1ccccc1)C(=O)OCC.CCOC(=O)C(C)C(=O)OCC
InChIInChI=1S/C23H28O5.C8H14O4/c1-4-26-21(24)23(3,22(25)27-5-2)16-15-19-13-9-10-14-20(19)28-17-18-11-7-6-8-12-18;1-4-11-7(9)6(3)8(10)12-5-2/h6-14H,4-5,15-17H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyHFGNOTHYZTWZKY-UHFFFAOYSA-N
XLogP5.08
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

ethyl 2-amino-2-(2-phenylmethoxyphenyl)propanoate
CID 5027980
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate
CID 175236929
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
1-(2,2-dimethylpropyl)-2-phenylmethoxybenzene
CID 59836559
ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate
CID 107712930
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate
CID 599928
ethyl 3-[4-[(2-phenylmethoxyphenyl)methyl]phenyl]prop-2-enoate
CID 91099844
diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate
CID 15439087

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate?
The IUPAC name of diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate (CID 70146354) is diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate?
The canonical SMILES for diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate is CCOC(=O)C(C)(CCc1ccccc1OCc1ccccc1)C(=O)OCC.CCOC(=O)C(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate?
The InChIKey is HFGNOTHYZTWZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5.C8H14O4/c1-4-26-21(24)23(3,22(25)27-5-2)16-15-19-13-9-10-14-20(19)28-17-18-11-7-6-8-12-18;1-4-11-7(9)6(3)8(10)12-5-2/h6-14H,4-5,15-17H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate?
diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate has a molecular weight of 558.67 g/mol, XLogP of 5.08, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate is sourced from PubChem (CID 70146354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).