diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate

C18H24O4 — CID 15439087

IUPACdiethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate
SMILESC=C(Cc1ccccc1)CC(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H24O4/c1-5-21-16(19)18(4,17(20)22-6-2)13-14(3)12-15-10-8-7-9-11-15/h7-11H,3,5-6,12-13H2,1-2,4H3
InChIKeyUXYYYEZKHKRLKY-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.31
Rot. Bonds8

About diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate

diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate (PubChem CID 15439087) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate
PubChem CID15439087
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namediethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate
SMILESC=C(Cc1ccccc1)CC(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H24O4/c1-5-21-16(19)18(4,17(20)22-6-2)13-14(3)12-15-10-8-7-9-11-15/h7-11H,3,5-6,12-13H2,1-2,4H3
InChIKeyUXYYYEZKHKRLKY-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
CID 134098342
2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid
CID 11948255
ethyl 2-phenylacetate
CID 7590
1-ethoxyethenyl 2-phenylacetate
CID 11264222
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
CID 10498038
triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186027
2-methylidenebutylbenzene
CID 10964655
ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate
CID 15439084
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate
CID 102210905

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate (CID 15439087) is diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate is C=C(Cc1ccccc1)CC(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate?
The InChIKey is UXYYYEZKHKRLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-5-21-16(19)18(4,17(20)22-6-2)13-14(3)12-15-10-8-7-9-11-15/h7-11H,3,5-6,12-13H2,1-2,4H3.
What are the key properties of diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate?
diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate has a molecular weight of 304.39 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate is sourced from PubChem (CID 15439087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).