4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane

C22H37O3P — CID 175561063

IUPAC4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane
SMILESCC(C)(C)c1ccc(C2CCCCCCCOP(O)O2)c(C(C)(C)C)c1
InChIInChI=1S/C22H37O3P/c1-21(2,3)17-13-14-18(19(16-17)22(4,5)6)20-12-10-8-7-9-11-15-24-26(23)25-20/h13-14,16,20,23H,7-12,15H2,1-6H3
InChIKeyLKBKYNAGTJQTPI-UHFFFAOYSA-N
MW380.51 g/mol
LogP6.93
Rot. Bonds1

About 4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane

4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane (PubChem CID 175561063) has the molecular formula C22H37O3P and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane.

Molecular Properties

Compound Name4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane
PubChem CID175561063
Molecular FormulaC22H37O3P
Molecular Weight380.51 g/mol
Exact Mass380.25
IUPAC Name4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane
SMILESCC(C)(C)c1ccc(C2CCCCCCCOP(O)O2)c(C(C)(C)C)c1
InChIInChI=1S/C22H37O3P/c1-21(2,3)17-13-14-18(19(16-17)22(4,5)6)20-12-10-8-7-9-11-15-24-26(23)25-20/h13-14,16,20,23H,7-12,15H2,1-6H3
InChIKeyLKBKYNAGTJQTPI-UHFFFAOYSA-N
XLogP6.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane?
The IUPAC name of 4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane (CID 175561063) is 4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane.
What is the SMILES notation for 4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane?
The canonical SMILES for 4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane is CC(C)(C)c1ccc(C2CCCCCCCOP(O)O2)c(C(C)(C)C)c1.
What is the InChIKey of 4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane?
The InChIKey is LKBKYNAGTJQTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37O3P/c1-21(2,3)17-13-14-18(19(16-17)22(4,5)6)20-12-10-8-7-9-11-15-24-26(23)25-20/h13-14,16,20,23H,7-12,15H2,1-6H3.
What are the key properties of 4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane?
4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane has a molecular weight of 380.51 g/mol, XLogP of 6.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-ditert-butylphenyl)-2-hydroxy-1,3-dioxa-2-phosphacycloundecane is sourced from PubChem (CID 175561063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).