[2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate

C60H116O8 — CID 57207458

IUPAC[2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H116O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)66-54-57(55-67-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65-53-56(52-61)68-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h56-57,61H,4-55H2,1-3H3
InChIKeyODTLMVXIHCVCTM-UHFFFAOYSA-N
MW965.58 g/mol
LogP18.15
Rot. Bonds57

About [2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate

[2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate (PubChem CID 57207458) has the molecular formula C60H116O8 and a molecular weight of 965.58 g/mol. Its IUPAC name is [2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate
PubChem CID57207458
Molecular FormulaC60H116O8
Molecular Weight965.58 g/mol
Exact Mass964.87
IUPAC Name[2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H116O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)66-54-57(55-67-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65-53-56(52-61)68-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h56-57,61H,4-55H2,1-3H3
InChIKeyODTLMVXIHCVCTM-UHFFFAOYSA-N
XLogP18.15
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds57
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.58
LogP ≤ 518.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate 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

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate (CID 57207458) is [2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate?
The InChIKey is ODTLMVXIHCVCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)66-54-57(55-67-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65-53-56(52-61)68-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h56-57,61H,4-55H2,1-3H3.
What are the key properties of [2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate?
[2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate has a molecular weight of 965.58 g/mol, XLogP of 18.15, 57 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 57207458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).