2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate

C31H56O6 — CID 101288816

IUPAC2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
SMILESCCCCCCC1OC1CCCCCC(=O)OCC(C)OC(=O)CCCCCC1OC1CCCCCC
InChIInChI=1S/C31H56O6/c1-4-6-8-12-18-26-28(36-26)20-14-10-16-22-30(32)34-24-25(3)35-31(33)23-17-11-15-21-29-27(37-29)19-13-9-7-5-2/h25-29H,4-24H2,1-3H3
InChIKeyREJDTLDEEGSTPQ-UHFFFAOYSA-N
MW524.78 g/mol
LogP7.84
Rot. Bonds25

About 2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate

2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate (PubChem CID 101288816) has the molecular formula C31H56O6 and a molecular weight of 524.78 g/mol. Its IUPAC name is 2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate.

Molecular Properties

Compound Name2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
PubChem CID101288816
Molecular FormulaC31H56O6
Molecular Weight524.78 g/mol
Exact Mass524.41
IUPAC Name2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
SMILESCCCCCCC1OC1CCCCCC(=O)OCC(C)OC(=O)CCCCCC1OC1CCCCCC
InChIInChI=1S/C31H56O6/c1-4-6-8-12-18-26-28(36-26)20-14-10-16-22-30(32)34-24-25(3)35-31(33)23-17-11-15-21-29-27(37-29)19-13-9-7-5-2/h25-29H,4-24H2,1-3H3
InChIKeyREJDTLDEEGSTPQ-UHFFFAOYSA-N
XLogP7.84
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 57.84
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'}

Analyze 2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate
CID 101288877
1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
CID 89242229
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-[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-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
[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
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate?
The IUPAC name of 2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate (CID 101288816) is 2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate.
What is the SMILES notation for 2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate?
The canonical SMILES for 2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate is CCCCCCC1OC1CCCCCC(=O)OCC(C)OC(=O)CCCCCC1OC1CCCCCC.
What is the InChIKey of 2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate?
The InChIKey is REJDTLDEEGSTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O6/c1-4-6-8-12-18-26-28(36-26)20-14-10-16-22-30(32)34-24-25(3)35-31(33)23-17-11-15-21-29-27(37-29)19-13-9-7-5-2/h25-29H,4-24H2,1-3H3.
What are the key properties of 2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate?
2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate has a molecular weight of 524.78 g/mol, XLogP of 7.84, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate is sourced from PubChem (CID 101288816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).