octadecanoic acid;tridecyl octadecanoate

C49H98O4 — CID 88512986

IUPACoctadecanoic acid;tridecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C31H62O2.C18H36O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31(32)33-30-28-26-24-22-20-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-30H2,1-2H3;2-17H2,1H3,(H,19,20)
InChIKeyFGMUYMMDBACPLF-UHFFFAOYSA-N
MW751.32 g/mol
LogP17.43
Rot. Bonds44

About octadecanoic acid;tridecyl octadecanoate

octadecanoic acid;tridecyl octadecanoate (PubChem CID 88512986) has the molecular formula C49H98O4 and a molecular weight of 751.32 g/mol. Its IUPAC name is octadecanoic acid;tridecyl octadecanoate.

Molecular Properties

Compound Nameoctadecanoic acid;tridecyl octadecanoate
PubChem CID88512986
Molecular FormulaC49H98O4
Molecular Weight751.32 g/mol
Exact Mass750.75
IUPAC Nameoctadecanoic acid;tridecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C31H62O2.C18H36O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31(32)33-30-28-26-24-22-20-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-30H2,1-2H3;2-17H2,1H3,(H,19,20)
InChIKeyFGMUYMMDBACPLF-UHFFFAOYSA-N
XLogP17.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.32
LogP ≤ 517.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
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
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;tridecyl octadecanoate?
The IUPAC name of octadecanoic acid;tridecyl octadecanoate (CID 88512986) is octadecanoic acid;tridecyl octadecanoate.
What is the SMILES notation for octadecanoic acid;tridecyl octadecanoate?
The canonical SMILES for octadecanoic acid;tridecyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of octadecanoic acid;tridecyl octadecanoate?
The InChIKey is FGMUYMMDBACPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2.C18H36O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31(32)33-30-28-26-24-22-20-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-30H2,1-2H3;2-17H2,1H3,(H,19,20).
What are the key properties of octadecanoic acid;tridecyl octadecanoate?
octadecanoic acid;tridecyl octadecanoate has a molecular weight of 751.32 g/mol, XLogP of 17.43, 44 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;tridecyl octadecanoate is sourced from PubChem (CID 88512986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).