2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate

C26H50O3 — CID 8847

IUPAC2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H50O3/c1-4-7-9-10-12-15-19-24-25(29-24)20-16-13-11-14-17-21-26(27)28-22-23(6-3)18-8-5-2/h23-25H,4-22H2,1-3H3
InChIKeyPUYRISKXBBQECH-UHFFFAOYSA-N
MW410.68 g/mol
LogP7.99
Rot. Bonds21

About 2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate

2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate (PubChem CID 8847) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is 2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate.

Molecular Properties

Compound Name2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate
PubChem CID8847
Molecular FormulaC26H50O3
Molecular Weight410.68 g/mol
Exact Mass410.38
IUPAC Name2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H50O3/c1-4-7-9-10-12-15-19-24-25(29-24)20-16-13-11-14-17-21-26(27)28-22-23(6-3)18-8-5-2/h23-25H,4-22H2,1-3H3
InChIKeyPUYRISKXBBQECH-UHFFFAOYSA-N
XLogP7.99
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate?
The IUPAC name of 2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate (CID 8847) is 2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate.
What is the SMILES notation for 2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate?
The canonical SMILES for 2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate is CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate?
The InChIKey is PUYRISKXBBQECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3/c1-4-7-9-10-12-15-19-24-25(29-24)20-16-13-11-14-17-21-26(27)28-22-23(6-3)18-8-5-2/h23-25H,4-22H2,1-3H3.
What are the key properties of 2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate?
2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate has a molecular weight of 410.68 g/mol, XLogP of 7.99, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate is sourced from PubChem (CID 8847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).