(3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium

C51H98O4P+ — CID 70601767

IUPAC(3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium
SMILESCCCCCCCCCCCCCCCCCCC1C(C(C)(C)C)=C(O)C(C(C)(C)C)=CC1(CCCCCCCCCCCCCCCCCC)CO[P+](=O)O
InChIInChI=1S/C51H97O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-47(50(6,7)8)48(52)46(49(3,4)5)43-51(45,44-55-56(53)54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43,45H,9-42,44H2,1-8H3,(H-,52,53,54)/p+1
InChIKeyWJHRXPRBOWFBOQ-UHFFFAOYSA-O
MW806.31 g/mol
LogP18.40
Rot. Bonds37

About (3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium

(3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium (PubChem CID 70601767) has the molecular formula C51H98O4P+ and a molecular weight of 806.31 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium
PubChem CID70601767
Molecular FormulaC51H98O4P+
Molecular Weight806.31 g/mol
Exact Mass805.72
IUPAC Name(3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium
SMILESCCCCCCCCCCCCCCCCCCC1C(C(C)(C)C)=C(O)C(C(C)(C)C)=CC1(CCCCCCCCCCCCCCCCCC)CO[P+](=O)O
InChIInChI=1S/C51H97O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-47(50(6,7)8)48(52)46(49(3,4)5)43-51(45,44-55-56(53)54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43,45H,9-42,44H2,1-8H3,(H-,52,53,54)/p+1
InChIKeyWJHRXPRBOWFBOQ-UHFFFAOYSA-O
XLogP18.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.31
LogP ≤ 518.40
H-Bond Donors ≤ 52
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 (3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium?
The IUPAC name of (3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium (CID 70601767) is (3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium is CCCCCCCCCCCCCCCCCCC1C(C(C)(C)C)=C(O)C(C(C)(C)C)=CC1(CCCCCCCCCCCCCCCCCC)CO[P+](=O)O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium?
The InChIKey is WJHRXPRBOWFBOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H97O4P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-47(50(6,7)8)48(52)46(49(3,4)5)43-51(45,44-55-56(53)54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43,45H,9-42,44H2,1-8H3,(H-,52,53,54)/p+1.
What are the key properties of (3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium?
(3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium has a molecular weight of 806.31 g/mol, XLogP of 18.40, 37 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 70601767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).