39-phosphonooxynonatriacontylphosphonic acid

C39H82O7P2 — CID 87684793

IUPAC39-phosphonooxynonatriacontylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C39H82O7P2/c40-47(41,42)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46-48(43,44)45/h1-39H2,(H2,40,41,42)(H2,43,44,45)
InChIKeyOFAFBGOXIYGSSD-UHFFFAOYSA-N
MW725.03 g/mol
LogP13.71
Rot. Bonds41

About 39-phosphonooxynonatriacontylphosphonic acid

39-phosphonooxynonatriacontylphosphonic acid (PubChem CID 87684793) has the molecular formula C39H82O7P2 and a molecular weight of 725.03 g/mol. Its IUPAC name is 39-phosphonooxynonatriacontylphosphonic acid.

Molecular Properties

Compound Name39-phosphonooxynonatriacontylphosphonic acid
PubChem CID87684793
Molecular FormulaC39H82O7P2
Molecular Weight725.03 g/mol
Exact Mass724.55
IUPAC Name39-phosphonooxynonatriacontylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C39H82O7P2/c40-47(41,42)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46-48(43,44)45/h1-39H2,(H2,40,41,42)(H2,43,44,45)
InChIKeyOFAFBGOXIYGSSD-UHFFFAOYSA-N
XLogP13.71
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.03
LogP ≤ 513.71
H-Bond Donors ≤ 54
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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Related Compounds

22-phosphonooxydocosylphosphonic acid
CID 87682579
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
5-phosphonopentylphosphonic acid
CID 2773804
12-hydroxydodecyl dihydrogen phosphate
CID 24830904
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
13-chlorotridecyl dihydrogen phosphate
CID 87684789
30-aminotriacontyl dihydrogen phosphate
CID 87681380
25-chloropentacosyl dihydrogen phosphate
CID 87683690
30-bromotriacontyl dihydrogen phosphate
CID 87684880
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318

Frequently Asked Questions

What is the IUPAC name of 39-phosphonooxynonatriacontylphosphonic acid?
The IUPAC name of 39-phosphonooxynonatriacontylphosphonic acid (CID 87684793) is 39-phosphonooxynonatriacontylphosphonic acid.
What is the SMILES notation for 39-phosphonooxynonatriacontylphosphonic acid?
The canonical SMILES for 39-phosphonooxynonatriacontylphosphonic acid is O=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of 39-phosphonooxynonatriacontylphosphonic acid?
The InChIKey is OFAFBGOXIYGSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H82O7P2/c40-47(41,42)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46-48(43,44)45/h1-39H2,(H2,40,41,42)(H2,43,44,45).
What are the key properties of 39-phosphonooxynonatriacontylphosphonic acid?
39-phosphonooxynonatriacontylphosphonic acid has a molecular weight of 725.03 g/mol, XLogP of 13.71, 41 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 39-phosphonooxynonatriacontylphosphonic acid is sourced from PubChem (CID 87684793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).