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

C26H50O3 — CID 7831

IUPACoctyl 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC
InChIInChI=1S/C26H50O3/c1-3-5-7-9-12-16-20-24-25(29-24)21-17-13-11-14-18-22-26(27)28-23-19-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3
InChIKeyFIBARIGPBPUBHC-UHFFFAOYSA-N
MW410.68 g/mol
LogP8.14
Rot. Bonds22

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

octyl 8-(3-octyloxiran-2-yl)octanoate (PubChem CID 7831) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is octyl 8-(3-octyloxiran-2-yl)octanoate.

Molecular Properties

Compound Nameoctyl 8-(3-octyloxiran-2-yl)octanoate
PubChem CID7831
Molecular FormulaC26H50O3
Molecular Weight410.68 g/mol
Exact Mass410.38
IUPAC Nameoctyl 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC
InChIInChI=1S/C26H50O3/c1-3-5-7-9-12-16-20-24-25(29-24)21-17-13-11-14-18-22-26(27)28-23-19-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3
InChIKeyFIBARIGPBPUBHC-UHFFFAOYSA-N
XLogP8.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
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

Tricaprylin
CID 10850
Isopropyl Myristate
CID 8042
Methyl Palmitate
CID 8181
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Ethyl Dodecanoate
CID 7800
Tricaprin
CID 69310
Ethyl Myristate
CID 31283
Hexyl Octanoate
CID 14228
Triheptanoin
CID 69286
Cetyl Palmitate
CID 10889
Tripalmitin
CID 11147

Frequently Asked Questions

What is the IUPAC name of octyl 8-(3-octyloxiran-2-yl)octanoate?
The IUPAC name of octyl 8-(3-octyloxiran-2-yl)octanoate (CID 7831) is octyl 8-(3-octyloxiran-2-yl)octanoate.
What is the SMILES notation for octyl 8-(3-octyloxiran-2-yl)octanoate?
The canonical SMILES for octyl 8-(3-octyloxiran-2-yl)octanoate is CCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC.
What is the InChIKey of octyl 8-(3-octyloxiran-2-yl)octanoate?
The InChIKey is FIBARIGPBPUBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3/c1-3-5-7-9-12-16-20-24-25(29-24)21-17-13-11-14-18-22-26(27)28-23-19-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3.
What are the key properties of octyl 8-(3-octyloxiran-2-yl)octanoate?
octyl 8-(3-octyloxiran-2-yl)octanoate has a molecular weight of 410.68 g/mol, XLogP of 8.14, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 8-(3-octyloxiran-2-yl)octanoate is sourced from PubChem (CID 7831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).