hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate

C26H50O3 — CID 90813585

IUPAChexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1(CC)CCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C26H50O3/c1-4-7-9-11-13-16-20-24-26(6-3,29-24)22-18-15-12-14-17-21-25(27)28-23-19-10-8-5-2/h24H,4-23H2,1-3H3
InChIKeyQTHOZNWHAJOSES-UHFFFAOYSA-N
MW410.68 g/mol
LogP8.14
Rot. Bonds21

About hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate

hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate (PubChem CID 90813585) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate.

Molecular Properties

Compound Namehexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate
PubChem CID90813585
Molecular FormulaC26H50O3
Molecular Weight410.68 g/mol
Exact Mass410.38
IUPAC Namehexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1(CC)CCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C26H50O3/c1-4-7-9-11-13-16-20-24-26(6-3,29-24)22-18-15-12-14-17-21-25(27)28-23-19-10-8-5-2/h24H,4-23H2,1-3H3
InChIKeyQTHOZNWHAJOSES-UHFFFAOYSA-N
XLogP8.14
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 ≤ 58.14
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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Related Compounds

ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate
CID 11393314
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004
tetradecyl nonanoate
CID 19767258
7-O-decyl 1-O-heptyl heptanedioate
CID 91718231
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401

Frequently Asked Questions

What is the IUPAC name of hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate?
The IUPAC name of hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate (CID 90813585) is hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate.
What is the SMILES notation for hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate?
The canonical SMILES for hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate is CCCCCCCCC1OC1(CC)CCCCCCCC(=O)OCCCCCC.
What is the InChIKey of hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate?
The InChIKey is QTHOZNWHAJOSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3/c1-4-7-9-11-13-16-20-24-26(6-3,29-24)22-18-15-12-14-17-21-25(27)28-23-19-10-8-5-2/h24H,4-23H2,1-3H3.
What are the key properties of hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate?
hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate has a molecular weight of 410.68 g/mol, XLogP of 8.14, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate is sourced from PubChem (CID 90813585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).