[2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate

C42H80O7 — CID 19753383

IUPAC[2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCOC(C)=O
InChIInChI=1S/C42H80O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)46-36-40(49-38-48-39(3)43)37-47-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40H,4-38H2,1-3H3
InChIKeyABJOXNJQFAKFKS-UHFFFAOYSA-N
MW697.10 g/mol
LogP12.50
Rot. Bonds39

About [2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate

[2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate (PubChem CID 19753383) has the molecular formula C42H80O7 and a molecular weight of 697.10 g/mol. Its IUPAC name is [2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate
PubChem CID19753383
Molecular FormulaC42H80O7
Molecular Weight697.10 g/mol
Exact Mass696.59
IUPAC Name[2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCOC(C)=O
InChIInChI=1S/C42H80O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)46-36-40(49-38-48-39(3)43)37-47-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40H,4-38H2,1-3H3
InChIKeyABJOXNJQFAKFKS-UHFFFAOYSA-N
XLogP12.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.10
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
(2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate
CID 165185426
[(2S)-1-heptadecanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808878
(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
CID 165222127
(2-docosanoyloxy-3-nonadecanoyloxypropyl) dotriacontanoate
CID 165319979
(2-nonadecanoyloxy-3-octadecanoyloxypropyl) pentatriacontanoate
CID 165300955
[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate
CID 146171230
[(2R)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] henicosanoate
CID 131773792
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate
CID 131806215
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] docosanoate
CID 56937485

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate (CID 19753383) is [2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCOC(C)=O.
What is the InChIKey of [2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate?
The InChIKey is ABJOXNJQFAKFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)46-36-40(49-38-48-39(3)43)37-47-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40H,4-38H2,1-3H3.
What are the key properties of [2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate?
[2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate has a molecular weight of 697.10 g/mol, XLogP of 12.50, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 19753383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).