2-methyl-2-nonadecyloxirane;phosphoric acid

C22H50O9P2 — CID 87754305

IUPAC2-methyl-2-nonadecyloxirane;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCCCC1(C)CO1.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C22H44O.2H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)21-23-22;2*1-5(2,3)4/h3-21H2,1-2H3;2*(H3,1,2,3,4)
InChIKeyZJUIIOXSFNSYNO-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.96
Rot. Bonds18

About 2-methyl-2-nonadecyloxirane;phosphoric acid

2-methyl-2-nonadecyloxirane;phosphoric acid (PubChem CID 87754305) has the molecular formula C22H50O9P2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-methyl-2-nonadecyloxirane;phosphoric acid.

Molecular Properties

Compound Name2-methyl-2-nonadecyloxirane;phosphoric acid
PubChem CID87754305
Molecular FormulaC22H50O9P2
Molecular Weight520.58 g/mol
Exact Mass520.29
IUPAC Name2-methyl-2-nonadecyloxirane;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCCCC1(C)CO1.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C22H44O.2H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)21-23-22;2*1-5(2,3)4/h3-21H2,1-2H3;2*(H3,1,2,3,4)
InChIKeyZJUIIOXSFNSYNO-UHFFFAOYSA-N
XLogP5.96
TPSA168.05 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.96
H-Bond Donors ≤ 56
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-icosyl-2-methyloxirane
CID 87753382
2-methyl-2-nonadecyloxirane
CID 87754306
2-hexadecyl-2-methyloxirane
CID 87444144
2-methyl-2-pentyloxirane
CID 559073
2-methyl-2-[10-(2-methyloxiran-2-yl)decyl]oxirane
CID 59339950
dodecane;phosphoric acid
CID 88801558
2-methyl-2-octadecyl-1,4-dioxane
CID 150538207
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
2-hexadecyl-2-tetradecyloxirane
CID 71421731
2-heptyl-2-methyloxolane
CID 66630336

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-nonadecyloxirane;phosphoric acid?
The IUPAC name of 2-methyl-2-nonadecyloxirane;phosphoric acid (CID 87754305) is 2-methyl-2-nonadecyloxirane;phosphoric acid.
What is the SMILES notation for 2-methyl-2-nonadecyloxirane;phosphoric acid?
The canonical SMILES for 2-methyl-2-nonadecyloxirane;phosphoric acid is CCCCCCCCCCCCCCCCCCCC1(C)CO1.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2-methyl-2-nonadecyloxirane;phosphoric acid?
The InChIKey is ZJUIIOXSFNSYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O.2H3O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)21-23-22;2*1-5(2,3)4/h3-21H2,1-2H3;2*(H3,1,2,3,4).
What are the key properties of 2-methyl-2-nonadecyloxirane;phosphoric acid?
2-methyl-2-nonadecyloxirane;phosphoric acid has a molecular weight of 520.58 g/mol, XLogP of 5.96, 18 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-nonadecyloxirane;phosphoric acid is sourced from PubChem (CID 87754305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).