2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate

C26H50O4 — CID 159360050

IUPAC2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate
SMILESCCCCCCC(O)CC1OC1CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H50O4/c1-4-7-9-13-17-23(27)20-25-24(30-25)18-14-11-10-12-15-19-26(28)29-21-22(6-3)16-8-5-2/h22-25,27H,4-21H2,1-3H3
InChIKeyBTRCMWKQYWMXSW-UHFFFAOYSA-N
MW426.68 g/mol
LogP6.97
Rot. Bonds21

About 2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate

2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate (PubChem CID 159360050) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate.

Molecular Properties

Compound Name2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate
PubChem CID159360050
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate
SMILESCCCCCCC(O)CC1OC1CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H50O4/c1-4-7-9-13-17-23(27)20-25-24(30-25)18-14-11-10-12-15-19-26(28)29-21-22(6-3)16-8-5-2/h22-25,27H,4-21H2,1-3H3
InChIKeyBTRCMWKQYWMXSW-UHFFFAOYSA-N
XLogP6.97
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
CID 89242229
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-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553559
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate?
The IUPAC name of 2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate (CID 159360050) is 2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate.
What is the SMILES notation for 2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate?
The canonical SMILES for 2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate is CCCCCCC(O)CC1OC1CCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate?
The InChIKey is BTRCMWKQYWMXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-7-9-13-17-23(27)20-25-24(30-25)18-14-11-10-12-15-19-26(28)29-21-22(6-3)16-8-5-2/h22-25,27H,4-21H2,1-3H3.
What are the key properties of 2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate?
2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate has a molecular weight of 426.68 g/mol, XLogP of 6.97, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate is sourced from PubChem (CID 159360050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).