[2,3-di(octadecanoyloxy)phenyl] octadecanoate

C60H108O6 — CID 172679965

IUPAC[2,3-di(octadecanoyloxy)phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1cccc(OC(=O)CCCCCCCCCCCCCCCCC)c1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-57(61)64-55-50-49-51-56(65-58(62)53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(55)66-59(63)54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51H,4-48,52-54H2,1-3H3
InChIKeyAGJHJQBXUDUNOO-UHFFFAOYSA-N
MW925.52 g/mol
LogP20.19
Rot. Bonds51

About [2,3-di(octadecanoyloxy)phenyl] octadecanoate

[2,3-di(octadecanoyloxy)phenyl] octadecanoate (PubChem CID 172679965) has the molecular formula C60H108O6 and a molecular weight of 925.52 g/mol. Its IUPAC name is [2,3-di(octadecanoyloxy)phenyl] octadecanoate.

Molecular Properties

Compound Name[2,3-di(octadecanoyloxy)phenyl] octadecanoate
PubChem CID172679965
Molecular FormulaC60H108O6
Molecular Weight925.52 g/mol
Exact Mass924.81
IUPAC Name[2,3-di(octadecanoyloxy)phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1cccc(OC(=O)CCCCCCCCCCCCCCCCC)c1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-57(61)64-55-50-49-51-56(65-58(62)53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(55)66-59(63)54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51H,4-48,52-54H2,1-3H3
InChIKeyAGJHJQBXUDUNOO-UHFFFAOYSA-N
XLogP20.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.52
LogP ≤ 520.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
(2,3-dihydroxyphenyl) octanoate
CID 174963851

Frequently Asked Questions

What is the IUPAC name of [2,3-di(octadecanoyloxy)phenyl] octadecanoate?
The IUPAC name of [2,3-di(octadecanoyloxy)phenyl] octadecanoate (CID 172679965) is [2,3-di(octadecanoyloxy)phenyl] octadecanoate.
What is the SMILES notation for [2,3-di(octadecanoyloxy)phenyl] octadecanoate?
The canonical SMILES for [2,3-di(octadecanoyloxy)phenyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1cccc(OC(=O)CCCCCCCCCCCCCCCCC)c1OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2,3-di(octadecanoyloxy)phenyl] octadecanoate?
The InChIKey is AGJHJQBXUDUNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-57(61)64-55-50-49-51-56(65-58(62)53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(55)66-59(63)54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51H,4-48,52-54H2,1-3H3.
What are the key properties of [2,3-di(octadecanoyloxy)phenyl] octadecanoate?
[2,3-di(octadecanoyloxy)phenyl] octadecanoate has a molecular weight of 925.52 g/mol, XLogP of 20.19, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-di(octadecanoyloxy)phenyl] octadecanoate is sourced from PubChem (CID 172679965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).