dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate

C26H46O8 — CID 159016890

IUPACdec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate
SMILESC=CCCCCCCCC(=O)O.C=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChIInChI=1S/C16H28O6.C10H18O2/c1-2-3-4-5-6-7-8-9-14(19)21-11-13(18)16-15(20)12(17)10-22-16;1-2-3-4-5-6-7-8-9-10(11)12/h2,12-13,15-18,20H,1,3-11H2;2H,1,3-9H2,(H,11,12)
InChIKeyJTEXPIIOCATFHP-UHFFFAOYSA-N
MW486.65 g/mol
LogP3.92
Rot. Bonds19

About dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate

dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate (PubChem CID 159016890) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate.

Molecular Properties

Compound Namedec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate
PubChem CID159016890
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Namedec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate
SMILESC=CCCCCCCCC(=O)O.C=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChIInChI=1S/C16H28O6.C10H18O2/c1-2-3-4-5-6-7-8-9-14(19)21-11-13(18)16-15(20)12(17)10-22-16;1-2-3-4-5-6-7-8-9-10(11)12/h2,12-13,15-18,20H,1,3-11H2;2H,1,3-9H2,(H,11,12)
InChIKeyJTEXPIIOCATFHP-UHFFFAOYSA-N
XLogP3.92
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.92
H-Bond Donors ≤ 54
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

Sorbitan mono-(9Z)-9-octadecenoate
CID 9920342
Sorbitan Trioleate
CID 9920343
Sucrose Oleate
CID 6438037
Polyglyceryl-3 Oleate
CID 10278895
Sorbitan Dioleate
CID 22833309
Sorbeth-60 Tetraoleate
CID 6435886
Glyceryl 1-undecylenate
CID 9921382
Arlacel
CID 5385498
Npc150327
CID 5284448
9-Octadecenoic acid (9Z)-, mixed esters with diethylene glycol and glycerol
CID 6437548
Mannide monooleate
CID 6436596
Sorbitol 1-monooleate
CID 45268273

Frequently Asked Questions

What is the IUPAC name of dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate?
The IUPAC name of dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate (CID 159016890) is dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate.
What is the SMILES notation for dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate?
The canonical SMILES for dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate is C=CCCCCCCCC(=O)O.C=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O.
What is the InChIKey of dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate?
The InChIKey is JTEXPIIOCATFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6.C10H18O2/c1-2-3-4-5-6-7-8-9-14(19)21-11-13(18)16-15(20)12(17)10-22-16;1-2-3-4-5-6-7-8-9-10(11)12/h2,12-13,15-18,20H,1,3-11H2;2H,1,3-9H2,(H,11,12).
What are the key properties of dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate?
dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate has a molecular weight of 486.65 g/mol, XLogP of 3.92, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dec-9-enoic acid;[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dec-9-enoate is sourced from PubChem (CID 159016890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).