bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate

C19H28O4 — CID 118088367

IUPACbis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
SMILESCCC(C(=O)OCC(C)C)(C(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C19H28O4/c1-6-19(16-10-8-7-9-11-16,17(20)22-12-14(2)3)18(21)23-13-15(4)5/h7-11,14-15H,6,12-13H2,1-5H3
InChIKeyZVUPFPMSBZAMHY-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.73
Rot. Bonds8

About bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate

bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate (PubChem CID 118088367) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
PubChem CID118088367
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namebis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
SMILESCCC(C(=O)OCC(C)C)(C(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C19H28O4/c1-6-19(16-10-8-7-9-11-16,17(20)22-12-14(2)3)18(21)23-13-15(4)5/h7-11,14-15H,6,12-13H2,1-5H3
InChIKeyZVUPFPMSBZAMHY-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.73
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

bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate
CID 118088533
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
sodium 2-ethoxycarbonyl-2-phenylbutanoate
CID 19003499
dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate
CID 118088374
1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703244
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
2-methylpropyl 2,2-diethylbutanoate
CID 139972882
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099
lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336
2-methylpropyl 3-chloro-2,2-diphenoxypropanoate
CID 67934204

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate?
The IUPAC name of bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate (CID 118088367) is bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate is CCC(C(=O)OCC(C)C)(C(=O)OCC(C)C)c1ccccc1.
What is the InChIKey of bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate?
The InChIKey is ZVUPFPMSBZAMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-19(16-10-8-7-9-11-16,17(20)22-12-14(2)3)18(21)23-13-15(4)5/h7-11,14-15H,6,12-13H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate?
bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate has a molecular weight of 320.43 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate is sourced from PubChem (CID 118088367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).