tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate

C22H33O4P — CID 174400565

IUPACtert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate
SMILESCc1cc(C)c(C(=O)P(=O)(CC(=O)OC(C)(C)C)C2CCCCC2)c(C)c1
InChIInChI=1S/C22H33O4P/c1-15-12-16(2)20(17(3)13-15)21(24)27(25,18-10-8-7-9-11-18)14-19(23)26-22(4,5)6/h12-13,18H,7-11,14H2,1-6H3
InChIKeyQYRIRXLMCYFLSV-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.79
Rot. Bonds5

About tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate

tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate (PubChem CID 174400565) has the molecular formula C22H33O4P and a molecular weight of 392.48 g/mol. Its IUPAC name is tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate
PubChem CID174400565
Molecular FormulaC22H33O4P
Molecular Weight392.48 g/mol
Exact Mass392.21
IUPAC Nametert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate
SMILESCc1cc(C)c(C(=O)P(=O)(CC(=O)OC(C)(C)C)C2CCCCC2)c(C)c1
InChIInChI=1S/C22H33O4P/c1-15-12-16(2)20(17(3)13-15)21(24)27(25,18-10-8-7-9-11-18)14-19(23)26-22(4,5)6/h12-13,18H,7-11,14H2,1-6H3
InChIKeyQYRIRXLMCYFLSV-UHFFFAOYSA-N
XLogP5.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate?
The IUPAC name of tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate (CID 174400565) is tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate.
What is the SMILES notation for tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate?
The canonical SMILES for tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate is Cc1cc(C)c(C(=O)P(=O)(CC(=O)OC(C)(C)C)C2CCCCC2)c(C)c1.
What is the InChIKey of tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate?
The InChIKey is QYRIRXLMCYFLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33O4P/c1-15-12-16(2)20(17(3)13-15)21(24)27(25,18-10-8-7-9-11-18)14-19(23)26-22(4,5)6/h12-13,18H,7-11,14H2,1-6H3.
What are the key properties of tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate?
tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate has a molecular weight of 392.48 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate is sourced from PubChem (CID 174400565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).