1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one

C26H39OP — CID 10692275

IUPAC1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one
SMILESCCC(=O)c1c(C)ccp1-c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H39OP/c1-12-21(27)22-17(2)13-14-28(22)23-19(25(6,7)8)15-18(24(3,4)5)16-20(23)26(9,10)11/h13-16H,12H2,1-11H3
InChIKeyXZKAYURVXRAXPF-UHFFFAOYSA-N
MW398.57 g/mol
LogP8.46
Rot. Bonds3

About 1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one

1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one (PubChem CID 10692275) has the molecular formula C26H39OP and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one
PubChem CID10692275
Molecular FormulaC26H39OP
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one
SMILESCCC(=O)c1c(C)ccp1-c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H39OP/c1-12-21(27)22-17(2)13-14-28(22)23-19(25(6,7)8)15-18(24(3,4)5)16-20(23)26(9,10)11/h13-16H,12H2,1-11H3
InChIKeyXZKAYURVXRAXPF-UHFFFAOYSA-N
XLogP8.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]ethanone
CID 15310838
lithium [3-oxo-3-(2,4,6-tritert-butylphenyl)propyl]phosphanide
CID 141023172
1,5-ditert-butyl-2-[3-(2,4-ditert-butyl-6-methylphenyl)propyl]-3-methylbenzene
CID 174153590
1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one
CID 134920180
2-amino-1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
CID 10082173
1-(5-tert-butyl-2-ethoxyphenyl)propan-1-one
CID 82053491
butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate
CID 67234914
tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium
CID 161122899
4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one
CID 82086313
1-(2-amino-4-tert-butylphenyl)propan-1-one
CID 23265761
(1R,2S)-2-ethyl-1-(2,4,6-tritert-butylphenyl)phosphirane
CID 164685833
1-[4-(2-methylbutan-2-yl)phenyl]propan-1-one
CID 19870051

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one?
The IUPAC name of 1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one (CID 10692275) is 1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one?
The canonical SMILES for 1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one is CCC(=O)c1c(C)ccp1-c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one?
The InChIKey is XZKAYURVXRAXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39OP/c1-12-21(27)22-17(2)13-14-28(22)23-19(25(6,7)8)15-18(24(3,4)5)16-20(23)26(9,10)11/h13-16H,12H2,1-11H3.
What are the key properties of 1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one?
1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one has a molecular weight of 398.57 g/mol, XLogP of 8.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-(2,4,6-tritert-butylphenyl)phosphol-2-yl]propan-1-one is sourced from PubChem (CID 10692275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).