1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate

C39H74O6 — CID 89242229

IUPAC1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
SMILESCCCCCCCCC(O)CCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCC1OC1CCCCCCCC
InChIInChI=1S/C39H74O6/c1-4-6-8-10-15-21-27-35(40)28-22-16-12-13-19-26-32-39(42)44-34(3)33-43-38(41)31-25-20-14-18-24-30-37-36(45-37)29-23-17-11-9-7-5-2/h34-37,40H,4-33H2,1-3H3
InChIKeyRINGGLWBTGLSNM-UHFFFAOYSA-N
MW639.02 g/mol
LogP10.94
Rot. Bonds34

About 1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate

1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate (PubChem CID 89242229) has the molecular formula C39H74O6 and a molecular weight of 639.02 g/mol. Its IUPAC name is 1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate.

Molecular Properties

Compound Name1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
PubChem CID89242229
Molecular FormulaC39H74O6
Molecular Weight639.02 g/mol
Exact Mass638.55
IUPAC Name1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
SMILESCCCCCCCCC(O)CCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCC1OC1CCCCCCCC
InChIInChI=1S/C39H74O6/c1-4-6-8-10-15-21-27-35(40)28-22-16-12-13-19-26-32-39(42)44-34(3)33-43-38(41)31-25-20-14-18-24-30-37-36(45-37)29-23-17-11-9-7-5-2/h34-37,40H,4-33H2,1-3H3
InChIKeyRINGGLWBTGLSNM-UHFFFAOYSA-N
XLogP10.94
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.02
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
CID 101288816
2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate
CID 101288877
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl 8-(3-octyloxiran-2-yl)octanoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate
CID 157120686
2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate
CID 159360050
[2-[8-[(2S,3R)-3-[[(2S,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-3-[8-[(2S,3R)-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]propyl] 8-[(2R,3S)-3-[[(2R,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoate
CID 124745974
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908

Frequently Asked Questions

What is the IUPAC name of 1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate?
The IUPAC name of 1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate (CID 89242229) is 1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate.
What is the SMILES notation for 1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate?
The canonical SMILES for 1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate is CCCCCCCCC(O)CCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCC1OC1CCCCCCCC.
What is the InChIKey of 1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate?
The InChIKey is RINGGLWBTGLSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O6/c1-4-6-8-10-15-21-27-35(40)28-22-16-12-13-19-26-32-39(42)44-34(3)33-43-38(41)31-25-20-14-18-24-30-37-36(45-37)29-23-17-11-9-7-5-2/h34-37,40H,4-33H2,1-3H3.
What are the key properties of 1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate?
1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate has a molecular weight of 639.02 g/mol, XLogP of 10.94, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate is sourced from PubChem (CID 89242229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).