octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol

C57H116O7 — CID 158538063

IUPACoctadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C36H72O2.C18H36O2.C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h3-35H2,1-2H3;2-17H2,1H3,(H,19,20);3-6H,1-2H2
InChIKeyHOELJVMWWACISX-UHFFFAOYSA-N
MW913.55 g/mol
LogP17.72
Rot. Bonds51

About octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol

octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol (PubChem CID 158538063) has the molecular formula C57H116O7 and a molecular weight of 913.55 g/mol. Its IUPAC name is octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol.

Molecular Properties

Compound Nameoctadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol
PubChem CID158538063
Molecular FormulaC57H116O7
Molecular Weight913.55 g/mol
Exact Mass912.87
IUPAC Nameoctadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C36H72O2.C18H36O2.C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h3-35H2,1-2H3;2-17H2,1H3,(H,19,20);3-6H,1-2H2
InChIKeyHOELJVMWWACISX-UHFFFAOYSA-N
XLogP17.72
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.55
LogP ≤ 517.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2,3-triol;tridecyl tetradecanoate
CID 175204398
8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid
CID 25213452
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001
8-(10-nonanoyloxydecanoyloxy)octanoic acid
CID 173430215
didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)
CID 159854583
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol?
The IUPAC name of octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol (CID 158538063) is octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol.
What is the SMILES notation for octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol?
The canonical SMILES for octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.OCC(O)CO.
What is the InChIKey of octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol?
The InChIKey is HOELJVMWWACISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O2.C18H36O2.C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h3-35H2,1-2H3;2-17H2,1H3,(H,19,20);3-6H,1-2H2.
What are the key properties of octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol?
octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol has a molecular weight of 913.55 g/mol, XLogP of 17.72, 51 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol is sourced from PubChem (CID 158538063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).