octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol

C21H46O12P2 — CID 173351847

IUPACoctadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.O=P(O)(O)OP(=O)(O)O.OCC(O)CO
InChIInChI=1S/C18H34O2.C3H8O3.H4O7P2/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;1-8(2,3)7-9(4,5)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyLTQXAKBIHAYDMV-UHFFFAOYSA-N
MW552.54 g/mol
LogP3.63
Rot. Bonds19

About octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol

octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol (PubChem CID 173351847) has the molecular formula C21H46O12P2 and a molecular weight of 552.54 g/mol. Its IUPAC name is octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol.

Molecular Properties

Compound Nameoctadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol
PubChem CID173351847
Molecular FormulaC21H46O12P2
Molecular Weight552.54 g/mol
Exact Mass552.25
IUPAC Nameoctadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.O=P(O)(O)OP(=O)(O)O.OCC(O)CO
InChIInChI=1S/C18H34O2.C3H8O3.H4O7P2/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;1-8(2,3)7-9(4,5)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyLTQXAKBIHAYDMV-UHFFFAOYSA-N
XLogP3.63
TPSA222.28 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 53.63
H-Bond Donors ≤ 58
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

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
sodium;dihydrogen phosphate;(Z)-octadec-9-enoic acid;propane-1,2,3-triol
CID 175423088
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
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
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 octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol?
The IUPAC name of octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol (CID 173351847) is octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol.
What is the SMILES notation for octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol?
The canonical SMILES for octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol is CCCCCCCCC=CCCCCCCCC(=O)O.O=P(O)(O)OP(=O)(O)O.OCC(O)CO.
What is the InChIKey of octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol?
The InChIKey is LTQXAKBIHAYDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C3H8O3.H4O7P2/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;1-8(2,3)7-9(4,5)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;(H2,1,2,3)(H2,4,5,6).
What are the key properties of octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol?
octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol has a molecular weight of 552.54 g/mol, XLogP of 3.63, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol is sourced from PubChem (CID 173351847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).