phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane

C21H45O11P — CID 173006830

IUPACphosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane
SMILESCC=COOOOOOOCCCCCCCCCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C21H42O7.H3O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-25-27-28-26-24-22-20-4-2;1-5(2,3)4/h4,20H,3,5-19,21H2,1-2H3;(H3,1,2,3,4)
InChIKeyISRPLZGELHLAAW-UHFFFAOYSA-N
MW504.55 g/mol
LogP6.46
Rot. Bonds24

About phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane

phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane (PubChem CID 173006830) has the molecular formula C21H45O11P and a molecular weight of 504.55 g/mol. Its IUPAC name is phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane.

Molecular Properties

Compound Namephosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane
PubChem CID173006830
Molecular FormulaC21H45O11P
Molecular Weight504.55 g/mol
Exact Mass504.27
IUPAC Namephosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane
SMILESCC=COOOOOOOCCCCCCCCCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C21H42O7.H3O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-25-27-28-26-24-22-20-4-2;1-5(2,3)4/h4,20H,3,5-19,21H2,1-2H3;(H3,1,2,3,4)
InChIKeyISRPLZGELHLAAW-UHFFFAOYSA-N
XLogP6.46
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxytetradecane
CID 173006854
8-methyl-1-prop-1-enoxyperoxyperoxyperoxynonane;phosphoric acid
CID 173006796
phosphoric acid;1-prop-1-enoxydodecane
CID 175408861
dodecylperoxy dihydrogen phosphate
CID 54416216
1-ethenylperoxyperoxyperoxyoctadecane
CID 87099660
8-methyl-1-prop-1-enoxyperoxyperoxynonane
CID 173006774
11-methyl-1-prop-1-enoxyperoxyperoxyperoxyperoxydodecane
CID 173006752
2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate
CID 156777293
1-butylperoxyperoxynonane
CID 90169675
1-ethenylperoxyperoxyhexane
CID 18622337
1-(trioxidanylperoxyperoxy)hexadecane
CID 141273447
1-prop-1-enylperoxybutane
CID 161452621

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane?
The IUPAC name of phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane (CID 173006830) is phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane.
What is the SMILES notation for phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane?
The canonical SMILES for phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane is CC=COOOOOOOCCCCCCCCCCCCCCCCCC.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane?
The InChIKey is ISRPLZGELHLAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O7.H3O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-25-27-28-26-24-22-20-4-2;1-5(2,3)4/h4,20H,3,5-19,21H2,1-2H3;(H3,1,2,3,4).
What are the key properties of phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane?
phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane has a molecular weight of 504.55 g/mol, XLogP of 6.46, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane is sourced from PubChem (CID 173006830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).