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

C26H31O6P — CID 66884379

IUPACethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CP(=O)(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H31O6P/c1-8-32-22(28)13-21(27)14-33(31,25(29)23-17(4)9-15(2)10-18(23)5)26(30)24-19(6)11-16(3)12-20(24)7/h9-12H,8,13-14H2,1-7H3
InChIKeyXFTMXMPPKYUMFT-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.40
Rot. Bonds9

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

ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate (PubChem CID 66884379) has the molecular formula C26H31O6P and a molecular weight of 470.50 g/mol. Its IUPAC name is ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate
PubChem CID66884379
Molecular FormulaC26H31O6P
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Nameethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CP(=O)(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H31O6P/c1-8-32-22(28)13-21(27)14-33(31,25(29)23-17(4)9-15(2)10-18(23)5)26(30)24-19(6)11-16(3)12-20(24)7/h9-12H,8,13-14H2,1-7H3
InChIKeyXFTMXMPPKYUMFT-UHFFFAOYSA-N
XLogP5.40
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.40
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 ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate?
The IUPAC name of ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate (CID 66884379) is ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate?
The canonical SMILES for ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate is CCOC(=O)CC(=O)CP(=O)(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate?
The InChIKey is XFTMXMPPKYUMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O6P/c1-8-32-22(28)13-21(27)14-33(31,25(29)23-17(4)9-15(2)10-18(23)5)26(30)24-19(6)11-16(3)12-20(24)7/h9-12H,8,13-14H2,1-7H3.
What are the key properties of ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate?
ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate has a molecular weight of 470.50 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate is sourced from PubChem (CID 66884379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).