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

C21H32O4 — CID 118088533

IUPACbis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate
SMILESCC(C)COC(=O)C(CC(C)C)(C(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C21H32O4/c1-15(2)12-21(18-10-8-7-9-11-18,19(22)24-13-16(3)4)20(23)25-14-17(5)6/h7-11,15-17H,12-14H2,1-6H3
InChIKeyPUEGJQWDNMIZSC-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.37
Rot. Bonds9

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

bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate (PubChem CID 118088533) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate
PubChem CID118088533
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namebis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate
SMILESCC(C)COC(=O)C(CC(C)C)(C(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C21H32O4/c1-15(2)12-21(18-10-8-7-9-11-18,19(22)24-13-16(3)4)20(23)25-14-17(5)6/h7-11,15-17H,12-14H2,1-6H3
InChIKeyPUEGJQWDNMIZSC-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.37
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-ethyl-2-phenylpropanedioate
CID 118088367
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate
CID 118088374
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpentanoic acid
CID 103974807
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
2-methylpropyl 3-chloro-2,2-diphenoxypropanoate
CID 67934204
2-(diethylamino)ethyl 4-methyl-2,2-diphenylpentanoate
CID 10406675
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703244

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate?
The IUPAC name of bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate (CID 118088533) is bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate is CC(C)COC(=O)C(CC(C)C)(C(=O)OCC(C)C)c1ccccc1.
What is the InChIKey of bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate?
The InChIKey is PUEGJQWDNMIZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-15(2)12-21(18-10-8-7-9-11-18,19(22)24-13-16(3)4)20(23)25-14-17(5)6/h7-11,15-17H,12-14H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate?
bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate has a molecular weight of 348.48 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate is sourced from PubChem (CID 118088533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).