11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid

C49H92O8 — CID 87662488

IUPAC11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCOC(=O)C(CCCCCCCCC(=O)O)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H92O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-37-41-47(52)55-43-45(39-35-31-29-30-32-36-40-46(50)51)49(54)57-44-56-48(53)42-38-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44H2,1-2H3,(H,50,51)
InChIKeyDXLIVGOTVPZXMX-UHFFFAOYSA-N
MW809.27 g/mol
LogP14.92
Rot. Bonds46

About 11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid

11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid (PubChem CID 87662488) has the molecular formula C49H92O8 and a molecular weight of 809.27 g/mol. Its IUPAC name is 11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid.

Molecular Properties

Compound Name11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid
PubChem CID87662488
Molecular FormulaC49H92O8
Molecular Weight809.27 g/mol
Exact Mass808.68
IUPAC Name11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCOC(=O)C(CCCCCCCCC(=O)O)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H92O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-37-41-47(52)55-43-45(39-35-31-29-30-32-36-40-46(50)51)49(54)57-44-56-48(53)42-38-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44H2,1-2H3,(H,50,51)
InChIKeyDXLIVGOTVPZXMX-UHFFFAOYSA-N
XLogP14.92
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.27
LogP ≤ 514.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-oxo-10-(propanoyloxymethoxy)-9-(propanoyloxymethyl)decanoic acid
CID 87661283
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid
CID 87662176
bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid
CID 175526469
11-octoxycarbonylheptadecanoic acid
CID 22496673
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
9-(2-hydroxypropoxycarbonyl)heptadecanoic acid
CID 18354793
20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
CID 160672733
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
(E)-9-(octadecanoyloxymethyl)octadec-10-enoic acid;(E)-10-(octadecanoyloxymethyl)octadec-8-enoic acid
CID 158662480
10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267

Frequently Asked Questions

What is the IUPAC name of 11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid?
The IUPAC name of 11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid (CID 87662488) is 11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid.
What is the SMILES notation for 11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid?
The canonical SMILES for 11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCOC(=O)C(CCCCCCCCC(=O)O)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid?
The InChIKey is DXLIVGOTVPZXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H92O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-37-41-47(52)55-43-45(39-35-31-29-30-32-36-40-46(50)51)49(54)57-44-56-48(53)42-38-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44H2,1-2H3,(H,50,51).
What are the key properties of 11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid?
11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid has a molecular weight of 809.27 g/mol, XLogP of 14.92, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid is sourced from PubChem (CID 87662488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).