(2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite

C37H69O3P — CID 150859734

IUPAC(2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite
SMILESCc1ccc(C(C)(C)C)c(OP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C)c1
InChIInChI=1S/C37H69O3P/c1-32(2)25-21-17-13-9-11-15-19-23-29-38-41(40-36-31-34(5)27-28-35(36)37(6,7)8)39-30-24-20-16-12-10-14-18-22-26-33(3)4/h27-28,31-33H,9-26,29-30H2,1-8H3
InChIKeyKRTGGZXTQKSSCU-UHFFFAOYSA-N
MW592.93 g/mol
LogP13.27
Rot. Bonds26

About (2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite

(2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite (PubChem CID 150859734) has the molecular formula C37H69O3P and a molecular weight of 592.93 g/mol. Its IUPAC name is (2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite.

Molecular Properties

Compound Name(2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite
PubChem CID150859734
Molecular FormulaC37H69O3P
Molecular Weight592.93 g/mol
Exact Mass592.50
IUPAC Name(2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite
SMILESCc1ccc(C(C)(C)C)c(OP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C)c1
InChIInChI=1S/C37H69O3P/c1-32(2)25-21-17-13-9-11-15-19-23-29-38-41(40-36-31-34(5)27-28-35(36)37(6,7)8)39-30-24-20-16-12-10-14-18-22-26-33(3)4/h27-28,31-33H,9-26,29-30H2,1-8H3
InChIKeyKRTGGZXTQKSSCU-UHFFFAOYSA-N
XLogP13.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.93
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite?
The IUPAC name of (2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite (CID 150859734) is (2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite.
What is the SMILES notation for (2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite?
The canonical SMILES for (2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite is Cc1ccc(C(C)(C)C)c(OP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C)c1.
What is the InChIKey of (2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite?
The InChIKey is KRTGGZXTQKSSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69O3P/c1-32(2)25-21-17-13-9-11-15-19-23-29-38-41(40-36-31-34(5)27-28-35(36)37(6,7)8)39-30-24-20-16-12-10-14-18-22-26-33(3)4/h27-28,31-33H,9-26,29-30H2,1-8H3.
What are the key properties of (2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite?
(2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite has a molecular weight of 592.93 g/mol, XLogP of 13.27, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite is sourced from PubChem (CID 150859734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).