2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane

C37H65O8P2- — CID 158091243

IUPAC2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane
SMILESC.CCOP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC.CCOP(=O)([O-])Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H33O4P.C17H29O4P.CH4/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8;1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h11-12,20H,9-10,13H2,1-8H3;9-10,18H,8,11H2,1-7H3,(H,19,20);1H4/p-1
InChIKeyFOCZSYBZOLBXKK-UHFFFAOYSA-M
MW699.87 g/mol
LogP10.47
Rot. Bonds10

About 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane

2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane (PubChem CID 158091243) has the molecular formula C37H65O8P2- and a molecular weight of 699.87 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane
PubChem CID158091243
Molecular FormulaC37H65O8P2-
Molecular Weight699.87 g/mol
Exact Mass699.42
IUPAC Name2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane
SMILESC.CCOP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC.CCOP(=O)([O-])Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H33O4P.C17H29O4P.CH4/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8;1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h11-12,20H,9-10,13H2,1-8H3;9-10,18H,8,11H2,1-7H3,(H,19,20);1H4/p-1
InChIKeyFOCZSYBZOLBXKK-UHFFFAOYSA-M
XLogP10.47
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.87
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl-methoxyphosphinate);nickel(2+)
CID 15752109
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
2,6-ditert-butyl-4-[2-[ethoxy(ethyl)phosphoryl]oxyethyl]phenol
CID 174446624
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)
CID 159158604
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
CID 158833007
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
4-(diethoxyphosphorylmethyl)-2,6-bis(2-methylpropyl)phenol
CID 58559829
2-tert-butyl-4-(dipropoxyphosphorylmethyl)phenol
CID 170064546

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane?
The IUPAC name of 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane (CID 158091243) is 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane.
What is the SMILES notation for 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane?
The canonical SMILES for 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane is C.CCOP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC.CCOP(=O)([O-])Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane?
The InChIKey is FOCZSYBZOLBXKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H33O4P.C17H29O4P.CH4/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8;1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h11-12,20H,9-10,13H2,1-8H3;9-10,18H,8,11H2,1-7H3,(H,19,20);1H4/p-1.
What are the key properties of 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane?
2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane has a molecular weight of 699.87 g/mol, XLogP of 10.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane is sourced from PubChem (CID 158091243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).