2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol

C35H66NO4P — CID 135392030

IUPAC2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol
SMILESCCCCCCP(=O)(CCCCCC)C(NCCCC(OCC)OCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H66NO4P/c1-11-15-17-19-24-41(38,25-20-18-16-12-2)33(36-23-21-22-31(39-13-3)40-14-4)28-26-29(34(5,6)7)32(37)30(27-28)35(8,9)10/h26-27,31,33,36-37H,11-25H2,1-10H3
InChIKeyRRTVCELSSNSLPX-UHFFFAOYSA-N
MW595.89 g/mol
LogP10.28
Rot. Bonds21

About 2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol

2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol (PubChem CID 135392030) has the molecular formula C35H66NO4P and a molecular weight of 595.89 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol
PubChem CID135392030
Molecular FormulaC35H66NO4P
Molecular Weight595.89 g/mol
Exact Mass595.47
IUPAC Name2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol
SMILESCCCCCCP(=O)(CCCCCC)C(NCCCC(OCC)OCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H66NO4P/c1-11-15-17-19-24-41(38,25-20-18-16-12-2)33(36-23-21-22-31(39-13-3)40-14-4)28-26-29(34(5,6)7)32(37)30(27-28)35(8,9)10/h26-27,31,33,36-37H,11-25H2,1-10H3
InChIKeyRRTVCELSSNSLPX-UHFFFAOYSA-N
XLogP10.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.89
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[[(3,5-ditert-butyl-4-hydroxyphenyl)-diethoxyphosphorylmethyl]amino]propyl-dodecyl-dimethylazanium
CID 155522693
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid
CID 87080795
2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol
CID 174704090
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol (CID 135392030) is 2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol is CCCCCCP(=O)(CCCCCC)C(NCCCC(OCC)OCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol?
The InChIKey is RRTVCELSSNSLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66NO4P/c1-11-15-17-19-24-41(38,25-20-18-16-12-2)33(36-23-21-22-31(39-13-3)40-14-4)28-26-29(34(5,6)7)32(37)30(27-28)35(8,9)10/h26-27,31,33,36-37H,11-25H2,1-10H3.
What are the key properties of 2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol?
2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol has a molecular weight of 595.89 g/mol, XLogP of 10.28, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(4,4-diethoxybutylamino)-dihexylphosphorylmethyl]phenol is sourced from PubChem (CID 135392030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).