octadecylphosphonic acid;zirconium

C18H39O3PZr — CID 87308115

IUPACoctadecylphosphonic acid;zirconium
SMILESCCCCCCCCCCCCCCCCCCP(=O)(O)O.[Zr]
InChIInChI=1S/C18H39O3P.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H2,19,20,21);
InChIKeyCWIVOBUPDCZCEE-UHFFFAOYSA-N
MW425.71 g/mol
LogP6.42
Rot. Bonds17

About octadecylphosphonic acid;zirconium

octadecylphosphonic acid;zirconium (PubChem CID 87308115) has the molecular formula C18H39O3PZr and a molecular weight of 425.71 g/mol. Its IUPAC name is octadecylphosphonic acid;zirconium.

Molecular Properties

Compound Nameoctadecylphosphonic acid;zirconium
PubChem CID87308115
Molecular FormulaC18H39O3PZr
Molecular Weight425.71 g/mol
Exact Mass424.17
IUPAC Nameoctadecylphosphonic acid;zirconium
SMILESCCCCCCCCCCCCCCCCCCP(=O)(O)O.[Zr]
InChIInChI=1S/C18H39O3P.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H2,19,20,21);
InChIKeyCWIVOBUPDCZCEE-UHFFFAOYSA-N
XLogP6.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

hexylphosphonic acid;octylphosphonic acid
CID 155346901
dodecylphosphonic acid;phosphoric acid
CID 88779225
CID 86733794
CID 86733794
potassium;hexadecylphosphonic acid;hydride
CID 175356287
azane;pentylphosphonic acid
CID 173073704
butylphosphonic acid;neodymium
CID 134499527
5-phosphonopentylphosphonic acid
CID 2773804
potassium;butylphosphonic acid;hydride
CID 174388690
dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide
CID 135367903
dodecane;phosphoric acid
CID 88801558
didodecylphosphinic acid;nickel
CID 87135872
didecylphosphinic acid;nickel
CID 87135973

Frequently Asked Questions

What is the IUPAC name of octadecylphosphonic acid;zirconium?
The IUPAC name of octadecylphosphonic acid;zirconium (CID 87308115) is octadecylphosphonic acid;zirconium.
What is the SMILES notation for octadecylphosphonic acid;zirconium?
The canonical SMILES for octadecylphosphonic acid;zirconium is CCCCCCCCCCCCCCCCCCP(=O)(O)O.[Zr].
What is the InChIKey of octadecylphosphonic acid;zirconium?
The InChIKey is CWIVOBUPDCZCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O3P.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H2,19,20,21);.
What are the key properties of octadecylphosphonic acid;zirconium?
octadecylphosphonic acid;zirconium has a molecular weight of 425.71 g/mol, XLogP of 6.42, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecylphosphonic acid;zirconium is sourced from PubChem (CID 87308115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).