1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one

C19H31O2P — CID 22910527

IUPAC1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one
SMILESCCCCP(=O)(CCCC)C(=O)C(C)(CC)c1ccccc1
InChIInChI=1S/C19H31O2P/c1-5-8-15-22(21,16-9-6-2)18(20)19(4,7-3)17-13-11-10-12-14-17/h10-14H,5-9,15-16H2,1-4H3
InChIKeyWETMJZGONHXASI-UHFFFAOYSA-N
MW322.43 g/mol
LogP5.84
Rot. Bonds10

About 1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one

1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one (PubChem CID 22910527) has the molecular formula C19H31O2P and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one
PubChem CID22910527
Molecular FormulaC19H31O2P
Molecular Weight322.43 g/mol
Exact Mass322.21
IUPAC Name1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one
SMILESCCCCP(=O)(CCCC)C(=O)C(C)(CC)c1ccccc1
InChIInChI=1S/C19H31O2P/c1-5-8-15-22(21,16-9-6-2)18(20)19(4,7-3)17-13-11-10-12-14-17/h10-14H,5-9,15-16H2,1-4H3
InChIKeyWETMJZGONHXASI-UHFFFAOYSA-N
XLogP5.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-phenylbutanoate
CID 562613
2-methyl-2-phenylbutanethioic S-acid
CID 87854025
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
CID 141354518
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
1-dibutylphosphorylbutane;toluene
CID 175144849
tert-butylbenzene;hexane
CID 175254424
2-methyl-2-phenylicosaneperoxoic acid
CID 88610014
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832

Frequently Asked Questions

What is the IUPAC name of 1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one?
The IUPAC name of 1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one (CID 22910527) is 1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one.
What is the SMILES notation for 1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one?
The canonical SMILES for 1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one is CCCCP(=O)(CCCC)C(=O)C(C)(CC)c1ccccc1.
What is the InChIKey of 1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one?
The InChIKey is WETMJZGONHXASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31O2P/c1-5-8-15-22(21,16-9-6-2)18(20)19(4,7-3)17-13-11-10-12-14-17/h10-14H,5-9,15-16H2,1-4H3.
What are the key properties of 1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one?
1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one has a molecular weight of 322.43 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one is sourced from PubChem (CID 22910527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).