disodium;[(Z)-octadec-9-enyl] phosphate

C18H35Na2O4P — CID 87093817

IUPACdisodium;[(Z)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C18H37O4P.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;;/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21);;/q;2*+1/p-2/b10-9-;;
InChIKeyKLJJISMFFCYLQO-XXAVUKJNSA-L
MW392.43 g/mol
LogP-1.12
Rot. Bonds17

About disodium;[(Z)-octadec-9-enyl] phosphate

disodium;[(Z)-octadec-9-enyl] phosphate (PubChem CID 87093817) has the molecular formula C18H35Na2O4P and a molecular weight of 392.43 g/mol. Its IUPAC name is disodium;[(Z)-octadec-9-enyl] phosphate.

Molecular Properties

Compound Namedisodium;[(Z)-octadec-9-enyl] phosphate
PubChem CID87093817
Molecular FormulaC18H35Na2O4P
Molecular Weight392.43 g/mol
Exact Mass392.21
IUPAC Namedisodium;[(Z)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C18H37O4P.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;;/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21);;/q;2*+1/p-2/b10-9-;;
InChIKeyKLJJISMFFCYLQO-XXAVUKJNSA-L
XLogP-1.12
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[(Z)-octadec-9-enyl] phosphate?
The IUPAC name of disodium;[(Z)-octadec-9-enyl] phosphate (CID 87093817) is disodium;[(Z)-octadec-9-enyl] phosphate.
What is the SMILES notation for disodium;[(Z)-octadec-9-enyl] phosphate?
The canonical SMILES for disodium;[(Z)-octadec-9-enyl] phosphate is CCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(Z)-octadec-9-enyl] phosphate?
The InChIKey is KLJJISMFFCYLQO-XXAVUKJNSA-L. The full InChI is InChI=1S/C18H37O4P.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;;/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21);;/q;2*+1/p-2/b10-9-;;.
What are the key properties of disodium;[(Z)-octadec-9-enyl] phosphate?
disodium;[(Z)-octadec-9-enyl] phosphate has a molecular weight of 392.43 g/mol, XLogP of -1.12, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(Z)-octadec-9-enyl] phosphate is sourced from PubChem (CID 87093817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).