38-bromooctatriacontylphosphonic acid

C38H78BrO3P — CID 87683541

IUPAC38-bromooctatriacontylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C38H78BrO3P/c39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(40,41)42/h1-38H2,(H2,40,41,42)
InChIKeyAWNPJWONOZIORA-UHFFFAOYSA-N
MW693.92 g/mol
LogP14.60
Rot. Bonds38

About 38-bromooctatriacontylphosphonic acid

38-bromooctatriacontylphosphonic acid (PubChem CID 87683541) has the molecular formula C38H78BrO3P and a molecular weight of 693.92 g/mol. Its IUPAC name is 38-bromooctatriacontylphosphonic acid.

Molecular Properties

Compound Name38-bromooctatriacontylphosphonic acid
PubChem CID87683541
Molecular FormulaC38H78BrO3P
Molecular Weight693.92 g/mol
Exact Mass692.49
IUPAC Name38-bromooctatriacontylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C38H78BrO3P/c39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(40,41)42/h1-38H2,(H2,40,41,42)
InChIKeyAWNPJWONOZIORA-UHFFFAOYSA-N
XLogP14.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.92
LogP ≤ 514.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 38-bromooctatriacontylphosphonic acid?
The IUPAC name of 38-bromooctatriacontylphosphonic acid (CID 87683541) is 38-bromooctatriacontylphosphonic acid.
What is the SMILES notation for 38-bromooctatriacontylphosphonic acid?
The canonical SMILES for 38-bromooctatriacontylphosphonic acid is O=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr.
What is the InChIKey of 38-bromooctatriacontylphosphonic acid?
The InChIKey is AWNPJWONOZIORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78BrO3P/c39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(40,41)42/h1-38H2,(H2,40,41,42).
What are the key properties of 38-bromooctatriacontylphosphonic acid?
38-bromooctatriacontylphosphonic acid has a molecular weight of 693.92 g/mol, XLogP of 14.60, 38 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 38-bromooctatriacontylphosphonic acid is sourced from PubChem (CID 87683541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).