19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid

C55H107O4P — CID 70445608

IUPAC19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C1=CC(C(C)(C)C)C(O)(CCCC)C(C(C)(C)C)=C1)P(=O)(O)O
InChIInChI=1S/C55H107O4P/c1-10-13-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-54(60(57,58)59,45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-14-11-2)49-47-50(52(4,5)6)55(56,46-15-12-3)51(48-49)53(7,8)9/h47-48,50,56H,10-46H2,1-9H3,(H2,57,58,59)
InChIKeyIULNLYXPYUZORX-UHFFFAOYSA-N
MW863.43 g/mol
LogP18.70
Rot. Bonds39

About 19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid

19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid (PubChem CID 70445608) has the molecular formula C55H107O4P and a molecular weight of 863.43 g/mol. Its IUPAC name is 19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid.

Molecular Properties

Compound Name19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid
PubChem CID70445608
Molecular FormulaC55H107O4P
Molecular Weight863.43 g/mol
Exact Mass862.79
IUPAC Name19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C1=CC(C(C)(C)C)C(O)(CCCC)C(C(C)(C)C)=C1)P(=O)(O)O
InChIInChI=1S/C55H107O4P/c1-10-13-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-54(60(57,58)59,45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-14-11-2)49-47-50(52(4,5)6)55(56,46-15-12-3)51(48-49)53(7,8)9/h47-48,50,56H,10-46H2,1-9H3,(H2,57,58,59)
InChIKeyIULNLYXPYUZORX-UHFFFAOYSA-N
XLogP18.70
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.43
LogP ≤ 518.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid?
The IUPAC name of 19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid (CID 70445608) is 19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid.
What is the SMILES notation for 19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid?
The canonical SMILES for 19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C1=CC(C(C)(C)C)C(O)(CCCC)C(C(C)(C)C)=C1)P(=O)(O)O.
What is the InChIKey of 19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid?
The InChIKey is IULNLYXPYUZORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H107O4P/c1-10-13-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-54(60(57,58)59,45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-14-11-2)49-47-50(52(4,5)6)55(56,46-15-12-3)51(48-49)53(7,8)9/h47-48,50,56H,10-46H2,1-9H3,(H2,57,58,59).
What are the key properties of 19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid?
19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid has a molecular weight of 863.43 g/mol, XLogP of 18.70, 39 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4-butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid is sourced from PubChem (CID 70445608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).