calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol

C39H76CaO7 — CID 173460132

IUPACcalcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.[Ca+2]
InChIInChI=1S/C18H36O2.C18H34O2.C3H8O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;/h2-17H2,1H3,(H,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;/q;;;+2/p-2
InChIKeyPTCLBBROKYTBTN-UHFFFAOYSA-L
MW697.11 g/mol
LogP7.72
Rot. Bonds33

About calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol

calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol (PubChem CID 173460132) has the molecular formula C39H76CaO7 and a molecular weight of 697.11 g/mol. Its IUPAC name is calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol.

Molecular Properties

Compound Namecalcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol
PubChem CID173460132
Molecular FormulaC39H76CaO7
Molecular Weight697.11 g/mol
Exact Mass696.52
IUPAC Namecalcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.[Ca+2]
InChIInChI=1S/C18H36O2.C18H34O2.C3H8O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;/h2-17H2,1H3,(H,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;/q;;;+2/p-2
InChIKeyPTCLBBROKYTBTN-UHFFFAOYSA-L
XLogP7.72
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.11
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;(Z)-octadec-9-enoate;propane-1,2-diol
CID 175149333
magnesium;bis(octadecanoate);bis(propane-1,2,3-triol)
CID 174863186
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate
CID 171377182
tris((Z)-icos-9-enoate);indium(3+)
CID 175691542
iron(2+);bis((Z)-octadec-11-enoate)
CID 175691867
cobalt(2+);(Z)-octadec-9-enoate
CID 20839514
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426

Frequently Asked Questions

What is the IUPAC name of calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol?
The IUPAC name of calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol (CID 173460132) is calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol.
What is the SMILES notation for calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol?
The canonical SMILES for calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol is CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.[Ca+2].
What is the InChIKey of calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol?
The InChIKey is PTCLBBROKYTBTN-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36O2.C18H34O2.C3H8O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;/h2-17H2,1H3,(H,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;/q;;;+2/p-2.
What are the key properties of calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol?
calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol has a molecular weight of 697.11 g/mol, XLogP of 7.72, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol is sourced from PubChem (CID 173460132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).