diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate

C18H26O4 — CID 15767037

IUPACdiethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C18H26O4/c1-6-21-16(19)15(17(20)22-7-2)12-13-8-10-14(11-9-13)18(3,4)5/h8-11,15H,6-7,12H2,1-5H3
InChIKeyCJZSLGCAXITSKS-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.27
Rot. Bonds6

About diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate

diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate (PubChem CID 15767037) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
PubChem CID15767037
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namediethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C18H26O4/c1-6-21-16(19)15(17(20)22-7-2)12-13-8-10-14(11-9-13)18(3,4)5/h8-11,15H,6-7,12H2,1-5H3
InChIKeyCJZSLGCAXITSKS-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
CID 125465976
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate
CID 82351798
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
CID 121013946
diethyl 2-[(4-cyanatophenyl)methyl]propanedioate
CID 71321170
ethyl 4-(4-tert-butylphenyl)-3-(ethylamino)butanoate
CID 82351797
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate (CID 15767037) is diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(C(C)(C)C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate?
The InChIKey is CJZSLGCAXITSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-6-21-16(19)15(17(20)22-7-2)12-13-8-10-14(11-9-13)18(3,4)5/h8-11,15H,6-7,12H2,1-5H3.
What are the key properties of diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate?
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate has a molecular weight of 306.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate is sourced from PubChem (CID 15767037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).