bis(2-methyl-4-phenylbutan-2-yl) oxalate

C24H30O4 — CID 163946478

IUPACbis(2-methyl-4-phenylbutan-2-yl) oxalate
SMILESCC(C)(CCc1ccccc1)OC(=O)C(=O)OC(C)(C)CCc1ccccc1
InChIInChI=1S/C24H30O4/c1-23(2,17-15-19-11-7-5-8-12-19)27-21(25)22(26)28-24(3,4)18-16-20-13-9-6-10-14-20/h5-14H,15-18H2,1-4H3
InChIKeyRVNQIIAFWYMTOW-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.90
Rot. Bonds8

About bis(2-methyl-4-phenylbutan-2-yl) oxalate

bis(2-methyl-4-phenylbutan-2-yl) oxalate (PubChem CID 163946478) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is bis(2-methyl-4-phenylbutan-2-yl) oxalate.

Molecular Properties

Compound Namebis(2-methyl-4-phenylbutan-2-yl) oxalate
PubChem CID163946478
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namebis(2-methyl-4-phenylbutan-2-yl) oxalate
SMILESCC(C)(CCc1ccccc1)OC(=O)C(=O)OC(C)(C)CCc1ccccc1
InChIInChI=1S/C24H30O4/c1-23(2,17-15-19-11-7-5-8-12-19)27-21(25)22(26)28-24(3,4)18-16-20-13-9-6-10-14-20/h5-14H,15-18H2,1-4H3
InChIKeyRVNQIIAFWYMTOW-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343
(3-hydroperoxy-3-methylbutyl)benzene
CID 12643770
(2-methyl-5-phenylpentan-2-yl) benzoate
CID 118040368
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
1-bromo-3,3-dimethyl-5-phenylpentan-2-one
CID 164769527
[(2S)-1-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]propan-2-yl]carbamic acid
CID 141462729
(2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate
CID 70267037
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
[4-[4-(hydroxymethyl)phenyl]-2-methylbutan-2-yl] carbamate
CID 151194461
4-hydroxy-4-(2-methyl-4-phenylbutan-2-yl)oxycarbonylpyrrolidine-2-carboxylic acid
CID 118541752
[4-(4-bromophenyl)-2-methylbutan-2-yl] carbamate
CID 151939532
4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-4-phenylbutan-2-yl) oxalate?
The IUPAC name of bis(2-methyl-4-phenylbutan-2-yl) oxalate (CID 163946478) is bis(2-methyl-4-phenylbutan-2-yl) oxalate.
What is the SMILES notation for bis(2-methyl-4-phenylbutan-2-yl) oxalate?
The canonical SMILES for bis(2-methyl-4-phenylbutan-2-yl) oxalate is CC(C)(CCc1ccccc1)OC(=O)C(=O)OC(C)(C)CCc1ccccc1.
What is the InChIKey of bis(2-methyl-4-phenylbutan-2-yl) oxalate?
The InChIKey is RVNQIIAFWYMTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-23(2,17-15-19-11-7-5-8-12-19)27-21(25)22(26)28-24(3,4)18-16-20-13-9-6-10-14-20/h5-14H,15-18H2,1-4H3.
What are the key properties of bis(2-methyl-4-phenylbutan-2-yl) oxalate?
bis(2-methyl-4-phenylbutan-2-yl) oxalate has a molecular weight of 382.50 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-4-phenylbutan-2-yl) oxalate is sourced from PubChem (CID 163946478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).