(3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium

C17H28O4P+ — CID 90690972

IUPAC(3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium
SMILESCCc1c(C(C)(C)C)cc(C(=O)[P+](O)(O)O)cc1C(C)(C)C
InChIInChI=1S/C17H28O4P/c1-8-12-13(16(2,3)4)9-11(15(18)22(19,20)21)10-14(12)17(5,6)7/h9-10,19-21H,8H2,1-7H3/q+1
InChIKeySMNKHUSHRPYOMU-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.72
Rot. Bonds3

About (3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium

(3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium (PubChem CID 90690972) has the molecular formula C17H28O4P+ and a molecular weight of 327.38 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium
PubChem CID90690972
Molecular FormulaC17H28O4P+
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name(3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium
SMILESCCc1c(C(C)(C)C)cc(C(=O)[P+](O)(O)O)cc1C(C)(C)C
InChIInChI=1S/C17H28O4P/c1-8-12-13(16(2,3)4)9-11(15(18)22(19,20)21)10-14(12)17(5,6)7/h9-10,19-21H,8H2,1-7H3/q+1
InChIKeySMNKHUSHRPYOMU-UHFFFAOYSA-N
XLogP3.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium?
The IUPAC name of (3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium (CID 90690972) is (3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium.
What is the SMILES notation for (3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium?
The canonical SMILES for (3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium is CCc1c(C(C)(C)C)cc(C(=O)[P+](O)(O)O)cc1C(C)(C)C.
What is the InChIKey of (3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium?
The InChIKey is SMNKHUSHRPYOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4P/c1-8-12-13(16(2,3)4)9-11(15(18)22(19,20)21)10-14(12)17(5,6)7/h9-10,19-21H,8H2,1-7H3/q+1.
What are the key properties of (3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium?
(3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium has a molecular weight of 327.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium is sourced from PubChem (CID 90690972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).