(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium

C18H36O4P+ — CID 70923227

IUPAC(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium
SMILESCCO[P+](O)(CC1C=C(C(C)(C)C)C(O)C(C(C)(C)C)C1)OC
InChIInChI=1S/C18H36O4P/c1-9-22-23(20,21-8)12-13-10-14(17(2,3)4)16(19)15(11-13)18(5,6)7/h10,13,15-16,19-20H,9,11-12H2,1-8H3/q+1
InChIKeyXRAUNWFCOJMCBA-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.44
Rot. Bonds5

About (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium

(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium (PubChem CID 70923227) has the molecular formula C18H36O4P+ and a molecular weight of 347.46 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium
PubChem CID70923227
Molecular FormulaC18H36O4P+
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium
SMILESCCO[P+](O)(CC1C=C(C(C)(C)C)C(O)C(C(C)(C)C)C1)OC
InChIInChI=1S/C18H36O4P/c1-9-22-23(20,21-8)12-13-10-14(17(2,3)4)16(19)15(11-13)18(5,6)7/h10,13,15-16,19-20H,9,11-12H2,1-8H3/q+1
InChIKeyXRAUNWFCOJMCBA-UHFFFAOYSA-N
XLogP4.44
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium?
The IUPAC name of (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium (CID 70923227) is (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium is CCO[P+](O)(CC1C=C(C(C)(C)C)C(O)C(C(C)(C)C)C1)OC.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium?
The InChIKey is XRAUNWFCOJMCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4P/c1-9-22-23(20,21-8)12-13-10-14(17(2,3)4)16(19)15(11-13)18(5,6)7/h10,13,15-16,19-20H,9,11-12H2,1-8H3/q+1.
What are the key properties of (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium?
(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium has a molecular weight of 347.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium is sourced from PubChem (CID 70923227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).