disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium

C21H40Na2O7P+ — CID 171377349

IUPACdisodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CO.O=[P+]([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H40O4.2Na.HO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;;;1-4(2)3/h9-10,20,22-23H,2-8,11-19H2,1H3;;;(H,1,2,3)/q;2*+1;/p-1/b10-9+;;;
InChIKeyIWKSRYMZIVKGAQ-WCVSPGPUSA-M
MW481.50 g/mol
LogP-2.71
Rot. Bonds18

About disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium

disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium (PubChem CID 171377349) has the molecular formula C21H40Na2O7P+ and a molecular weight of 481.50 g/mol. Its IUPAC name is disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium.

Molecular Properties

Compound Namedisodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium
PubChem CID171377349
Molecular FormulaC21H40Na2O7P+
Molecular Weight481.50 g/mol
Exact Mass481.23
IUPAC Namedisodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CO.O=[P+]([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H40O4.2Na.HO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;;;1-4(2)3/h9-10,20,22-23H,2-8,11-19H2,1H3;;;(H,1,2,3)/q;2*+1;/p-1/b10-9+;;;
InChIKeyIWKSRYMZIVKGAQ-WCVSPGPUSA-M
XLogP-2.71
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 5-2.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

disodium;2,3-dihydroxypropyl octadec-9-enoate;dioxido(oxo)phosphanium
CID 57375664
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate
CID 171377182
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022

Frequently Asked Questions

What is the IUPAC name of disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium?
The IUPAC name of disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium (CID 171377349) is disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium.
What is the SMILES notation for disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium?
The canonical SMILES for disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CO.O=[P+]([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium?
The InChIKey is IWKSRYMZIVKGAQ-WCVSPGPUSA-M. The full InChI is InChI=1S/C21H40O4.2Na.HO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;;;1-4(2)3/h9-10,20,22-23H,2-8,11-19H2,1H3;;;(H,1,2,3)/q;2*+1;/p-1/b10-9+;;;.
What are the key properties of disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium?
disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium has a molecular weight of 481.50 g/mol, XLogP of -2.71, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium is sourced from PubChem (CID 171377349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).