(2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate

C22H28O2 — CID 118040109

IUPAC(2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate
SMILESCCC(C)c1ccccc1C(=O)OC(C)(C)C(C)c1ccccc1
InChIInChI=1S/C22H28O2/c1-6-16(2)19-14-10-11-15-20(19)21(23)24-22(4,5)17(3)18-12-8-7-9-13-18/h7-17H,6H2,1-5H3
InChIKeyIPXSOMZYDHVBRF-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.94
Rot. Bonds6

About (2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate

(2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate (PubChem CID 118040109) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate.

Molecular Properties

Compound Name(2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate
PubChem CID118040109
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate
SMILESCCC(C)c1ccccc1C(=O)OC(C)(C)C(C)c1ccccc1
InChIInChI=1S/C22H28O2/c1-6-16(2)19-14-10-11-15-20(19)21(23)24-22(4,5)17(3)18-12-8-7-9-13-18/h7-17H,6H2,1-5H3
InChIKeyIPXSOMZYDHVBRF-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 23128537
ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate
CID 118039954
(2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate
CID 141135507
[2,3-di(butan-2-yl)phenyl]-phenylmethanone
CID 67337548
[(2S)-3-methoxy-3-methylbutan-2-yl]benzene
CID 67208370
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
(2-butan-2-ylphenyl) 2,3-dihydroxypropanoate
CID 129186368
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
2-butan-2-ylphenol;formaldehyde
CID 66765994
tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate
CID 54115982
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
2-(1-phenylbutyl)benzenecarboperoxoic acid
CID 175075603

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate?
The IUPAC name of (2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate (CID 118040109) is (2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate.
What is the SMILES notation for (2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate?
The canonical SMILES for (2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate is CCC(C)c1ccccc1C(=O)OC(C)(C)C(C)c1ccccc1.
What is the InChIKey of (2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate?
The InChIKey is IPXSOMZYDHVBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-6-16(2)19-14-10-11-15-20(19)21(23)24-22(4,5)17(3)18-12-8-7-9-13-18/h7-17H,6H2,1-5H3.
What are the key properties of (2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate?
(2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate has a molecular weight of 324.46 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-phenylbutan-2-yl) 2-butan-2-ylbenzoate is sourced from PubChem (CID 118040109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).