2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate

C33H60O6 — CID 101288877

IUPAC2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate
SMILESCCCCCCCCCCC1OC1CCC(=O)OCC(C)OC(=O)CCC1OC1CCCCCCCCCC
InChIInChI=1S/C33H60O6/c1-4-6-8-10-12-14-16-18-20-28-30(38-28)22-24-32(34)36-26-27(3)37-33(35)25-23-31-29(39-31)21-19-17-15-13-11-9-7-5-2/h27-31H,4-26H2,1-3H3
InChIKeyDXVJWROPVTZETR-UHFFFAOYSA-N
MW552.84 g/mol
LogP8.62
Rot. Bonds27

About 2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate

2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate (PubChem CID 101288877) has the molecular formula C33H60O6 and a molecular weight of 552.84 g/mol. Its IUPAC name is 2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate.

Molecular Properties

Compound Name2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate
PubChem CID101288877
Molecular FormulaC33H60O6
Molecular Weight552.84 g/mol
Exact Mass552.44
IUPAC Name2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate
SMILESCCCCCCCCCCC1OC1CCC(=O)OCC(C)OC(=O)CCC1OC1CCCCCCCCCC
InChIInChI=1S/C33H60O6/c1-4-6-8-10-12-14-16-18-20-28-30(38-28)22-24-32(34)36-26-27(3)37-33(35)25-23-31-29(39-31)21-19-17-15-13-11-9-7-5-2/h27-31H,4-26H2,1-3H3
InChIKeyDXVJWROPVTZETR-UHFFFAOYSA-N
XLogP8.62
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 58.62
H-Bond Donors ≤ 50
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
1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
CID 89242229
1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate
CID 101288801
2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
CID 101288777
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
[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
[2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate
CID 118438595

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate?
The IUPAC name of 2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate (CID 101288877) is 2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate.
What is the SMILES notation for 2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate?
The canonical SMILES for 2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate is CCCCCCCCCCC1OC1CCC(=O)OCC(C)OC(=O)CCC1OC1CCCCCCCCCC.
What is the InChIKey of 2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate?
The InChIKey is DXVJWROPVTZETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O6/c1-4-6-8-10-12-14-16-18-20-28-30(38-28)22-24-32(34)36-26-27(3)37-33(35)25-23-31-29(39-31)21-19-17-15-13-11-9-7-5-2/h27-31H,4-26H2,1-3H3.
What are the key properties of 2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate?
2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate has a molecular weight of 552.84 g/mol, XLogP of 8.62, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate is sourced from PubChem (CID 101288877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).