(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite

C28H52O5P2 — CID 175414362

IUPAC(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite
SMILESCc1cc(C(C)(C)C)c(OP(OCCCCCCCCCCC(C)C)OP(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C28H52O5P2/c1-22(2)18-16-14-12-10-11-13-15-17-19-31-35(33-34(29)30)32-26-24(27(4,5)6)20-23(3)21-25(26)28(7,8)9/h20-22,29-30H,10-19H2,1-9H3
InChIKeyOJNNVNMQBLEBDD-UHFFFAOYSA-N
MW530.67 g/mol
LogP9.61
Rot. Bonds16

About (2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite

(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite (PubChem CID 175414362) has the molecular formula C28H52O5P2 and a molecular weight of 530.67 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite
PubChem CID175414362
Molecular FormulaC28H52O5P2
Molecular Weight530.67 g/mol
Exact Mass530.33
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite
SMILESCc1cc(C(C)(C)C)c(OP(OCCCCCCCCCCC(C)C)OP(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C28H52O5P2/c1-22(2)18-16-14-12-10-11-13-15-17-19-31-35(33-34(29)30)32-26-24(27(4,5)6)20-23(3)21-25(26)28(7,8)9/h20-22,29-30H,10-19H2,1-9H3
InChIKeyOJNNVNMQBLEBDD-UHFFFAOYSA-N
XLogP9.61
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite (CID 175414362) is (2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite is Cc1cc(C(C)(C)C)c(OP(OCCCCCCCCCCC(C)C)OP(O)O)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite?
The InChIKey is OJNNVNMQBLEBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O5P2/c1-22(2)18-16-14-12-10-11-13-15-17-19-31-35(33-34(29)30)32-26-24(27(4,5)6)20-23(3)21-25(26)28(7,8)9/h20-22,29-30H,10-19H2,1-9H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite?
(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite has a molecular weight of 530.67 g/mol, XLogP of 9.61, 16 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-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite is sourced from PubChem (CID 175414362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).