methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate

C25H29O6P — CID 66883972

IUPACmethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CP(=O)(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H29O6P/c1-14-8-16(3)22(17(4)9-14)24(28)32(30,13-20(26)12-21(27)31-7)25(29)23-18(5)10-15(2)11-19(23)6/h8-11H,12-13H2,1-7H3
InChIKeyJBFFUBHWNVHDFT-UHFFFAOYSA-N
MW456.48 g/mol
LogP5.01
Rot. Bonds8

About methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate

methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate (PubChem CID 66883972) has the molecular formula C25H29O6P and a molecular weight of 456.48 g/mol. Its IUPAC name is methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate
PubChem CID66883972
Molecular FormulaC25H29O6P
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Namemethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CP(=O)(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H29O6P/c1-14-8-16(3)22(17(4)9-14)24(28)32(30,13-20(26)12-21(27)31-7)25(29)23-18(5)10-15(2)11-19(23)6/h8-11H,12-13H2,1-7H3
InChIKeyJBFFUBHWNVHDFT-UHFFFAOYSA-N
XLogP5.01
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate?
The IUPAC name of methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate (CID 66883972) is methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate.
What is the SMILES notation for methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate?
The canonical SMILES for methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate is COC(=O)CC(=O)CP(=O)(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate?
The InChIKey is JBFFUBHWNVHDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29O6P/c1-14-8-16(3)22(17(4)9-14)24(28)32(30,13-20(26)12-21(27)31-7)25(29)23-18(5)10-15(2)11-19(23)6/h8-11H,12-13H2,1-7H3.
What are the key properties of methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate?
methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate has a molecular weight of 456.48 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate is sourced from PubChem (CID 66883972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).