2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid

C22H39O5P — CID 141198022

IUPAC2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCC1(C(=O)O)C(C(=O)O)=[P+]1[O-]
InChIInChI=1S/C22H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21(25)26)19(20(23)24)28(22)27/h2-18H2,1H3,(H,23,24)(H,25,26)
InChIKeyCBIPVKJNJDUJKH-UHFFFAOYSA-N
MW414.52 g/mol
LogP5.49
Rot. Bonds19

About 2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid

2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid (PubChem CID 141198022) has the molecular formula C22H39O5P and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid
PubChem CID141198022
Molecular FormulaC22H39O5P
Molecular Weight414.52 g/mol
Exact Mass414.25
IUPAC Name2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCC1(C(=O)O)C(C(=O)O)=[P+]1[O-]
InChIInChI=1S/C22H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21(25)26)19(20(23)24)28(22)27/h2-18H2,1H3,(H,23,24)(H,25,26)
InChIKeyCBIPVKJNJDUJKH-UHFFFAOYSA-N
XLogP5.49
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.49
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid?
The IUPAC name of 2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid (CID 141198022) is 2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid.
What is the SMILES notation for 2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid?
The canonical SMILES for 2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid is CCCCCCCCCCCCCCCCCCC1(C(=O)O)C(C(=O)O)=[P+]1[O-].
What is the InChIKey of 2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid?
The InChIKey is CBIPVKJNJDUJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21(25)26)19(20(23)24)28(22)27/h2-18H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid?
2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid has a molecular weight of 414.52 g/mol, XLogP of 5.49, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid is sourced from PubChem (CID 141198022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).