bis(tricosa-10,12-diynyl) hydrogen phosphate

C46H79O4P — CID 15084952

IUPACbis(tricosa-10,12-diynyl) hydrogen phosphate
SMILESCCCCCCCCCCC#CC#CCCCCCCCCCOP(=O)(O)OCCCCCCCCCC#CC#CCCCCCCCCCC
InChIInChI=1S/C46H79O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-51(47,48)50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-20,29-46H2,1-2H3,(H,47,48)
InChIKeyFYQVEEDZXAZVLY-UHFFFAOYSA-N
MW727.11 g/mol
LogP14.44
Rot. Bonds36

About bis(tricosa-10,12-diynyl) hydrogen phosphate

bis(tricosa-10,12-diynyl) hydrogen phosphate (PubChem CID 15084952) has the molecular formula C46H79O4P and a molecular weight of 727.11 g/mol. Its IUPAC name is bis(tricosa-10,12-diynyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(tricosa-10,12-diynyl) hydrogen phosphate
PubChem CID15084952
Molecular FormulaC46H79O4P
Molecular Weight727.11 g/mol
Exact Mass726.57
IUPAC Namebis(tricosa-10,12-diynyl) hydrogen phosphate
SMILESCCCCCCCCCCC#CC#CCCCCCCCCCOP(=O)(O)OCCCCCCCCCC#CC#CCCCCCCCCCC
InChIInChI=1S/C46H79O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-51(47,48)50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-20,29-46H2,1-2H3,(H,47,48)
InChIKeyFYQVEEDZXAZVLY-UHFFFAOYSA-N
XLogP14.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.11
LogP ≤ 514.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
acetic acid;dioctyl hydrogen phosphate
CID 175176967
dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate
CID 87504266

Frequently Asked Questions

What is the IUPAC name of bis(tricosa-10,12-diynyl) hydrogen phosphate?
The IUPAC name of bis(tricosa-10,12-diynyl) hydrogen phosphate (CID 15084952) is bis(tricosa-10,12-diynyl) hydrogen phosphate.
What is the SMILES notation for bis(tricosa-10,12-diynyl) hydrogen phosphate?
The canonical SMILES for bis(tricosa-10,12-diynyl) hydrogen phosphate is CCCCCCCCCCC#CC#CCCCCCCCCCOP(=O)(O)OCCCCCCCCCC#CC#CCCCCCCCCCC.
What is the InChIKey of bis(tricosa-10,12-diynyl) hydrogen phosphate?
The InChIKey is FYQVEEDZXAZVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H79O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-51(47,48)50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-20,29-46H2,1-2H3,(H,47,48).
What are the key properties of bis(tricosa-10,12-diynyl) hydrogen phosphate?
bis(tricosa-10,12-diynyl) hydrogen phosphate has a molecular weight of 727.11 g/mol, XLogP of 14.44, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tricosa-10,12-diynyl) hydrogen phosphate is sourced from PubChem (CID 15084952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).