1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one

C24H31O2P — CID 69260618

IUPAC1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)P(C(=O)CC(C)(C)C)c1ccccc1-c1ccccc1
InChIInChI=1S/C24H31O2P/c1-23(2,3)16-21(25)27(22(26)17-24(4,5)6)20-15-11-10-14-19(20)18-12-8-7-9-13-18/h7-15H,16-17H2,1-6H3
InChIKeyONHFRKQMFVKHJR-UHFFFAOYSA-N
MW382.48 g/mol
LogP6.39
Rot. Bonds6

About 1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one

1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one (PubChem CID 69260618) has the molecular formula C24H31O2P and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one
PubChem CID69260618
Molecular FormulaC24H31O2P
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)P(C(=O)CC(C)(C)C)c1ccccc1-c1ccccc1
InChIInChI=1S/C24H31O2P/c1-23(2,3)16-21(25)27(22(26)17-24(4,5)6)20-15-11-10-14-19(20)18-12-8-7-9-13-18/h7-15H,16-17H2,1-6H3
InChIKeyONHFRKQMFVKHJR-UHFFFAOYSA-N
XLogP6.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one (CID 69260618) is 1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)P(C(=O)CC(C)(C)C)c1ccccc1-c1ccccc1.
What is the InChIKey of 1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one?
The InChIKey is ONHFRKQMFVKHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31O2P/c1-23(2,3)16-21(25)27(22(26)17-24(4,5)6)20-15-11-10-14-19(20)18-12-8-7-9-13-18/h7-15H,16-17H2,1-6H3.
What are the key properties of 1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one?
1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one has a molecular weight of 382.48 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethylbutanoyl-(2-phenylphenyl)phosphanyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 69260618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).