sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol

C21H44NaO9P — CID 175423088

IUPACsodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=P([O-])(O)O.OCC(O)CO.[Na+]
InChIInChI=1S/C18H34O2.C3H8O3.Na.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;;1-5(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;;(H3,1,2,3,4)/q;;+1;/p-1/b10-9-;;;
InChIKeyYZRBUFKXLINBFV-BZKIHGKGSA-M
MW494.54 g/mol
LogP-0.12
Rot. Bonds17

About sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol

sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol (PubChem CID 175423088) has the molecular formula C21H44NaO9P and a molecular weight of 494.54 g/mol. Its IUPAC name is sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Namesodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol
PubChem CID175423088
Molecular FormulaC21H44NaO9P
Molecular Weight494.54 g/mol
Exact Mass494.26
IUPAC Namesodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=P([O-])(O)O.OCC(O)CO.[Na+]
InChIInChI=1S/C18H34O2.C3H8O3.Na.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;;1-5(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;;(H3,1,2,3,4)/q;;+1;/p-1/b10-9-;;;
InChIKeyYZRBUFKXLINBFV-BZKIHGKGSA-M
XLogP-0.12
TPSA178.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol
CID 173351847
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518
propane-1,2,3-triol;tris(tetradec-9-enoic acid)
CID 173239402
(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
CID 170352418
(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
CID 175437080
(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 175940096

Frequently Asked Questions

What is the IUPAC name of sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
The IUPAC name of sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol (CID 175423088) is sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol.
What is the SMILES notation for sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
The canonical SMILES for sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol is CCCCCCCC/C=C\CCCCCCCC(=O)O.O=P([O-])(O)O.OCC(O)CO.[Na+].
What is the InChIKey of sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
The InChIKey is YZRBUFKXLINBFV-BZKIHGKGSA-M. The full InChI is InChI=1S/C18H34O2.C3H8O3.Na.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;;1-5(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;;(H3,1,2,3,4)/q;;+1;/p-1/b10-9-;;;.
What are the key properties of sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol has a molecular weight of 494.54 g/mol, XLogP of -0.12, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol is sourced from PubChem (CID 175423088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).