octyl 18-ethoxyoctadecanoate

C28H56O3 — CID 88843598

IUPACoctyl 18-ethoxyoctadecanoate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCOCC
InChIInChI=1S/C28H56O3/c1-3-5-6-7-21-24-27-31-28(29)25-22-19-17-15-13-11-9-8-10-12-14-16-18-20-23-26-30-4-2/h3-27H2,1-2H3
InChIKeyJPSFCXJZWQKEGW-UHFFFAOYSA-N
MW440.75 g/mol
LogP9.17
Rot. Bonds26

About octyl 18-ethoxyoctadecanoate

octyl 18-ethoxyoctadecanoate (PubChem CID 88843598) has the molecular formula C28H56O3 and a molecular weight of 440.75 g/mol. Its IUPAC name is octyl 18-ethoxyoctadecanoate.

Molecular Properties

Compound Nameoctyl 18-ethoxyoctadecanoate
PubChem CID88843598
Molecular FormulaC28H56O3
Molecular Weight440.75 g/mol
Exact Mass440.42
IUPAC Nameoctyl 18-ethoxyoctadecanoate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCOCC
InChIInChI=1S/C28H56O3/c1-3-5-6-7-21-24-27-31-28(29)25-22-19-17-15-13-11-9-8-10-12-14-16-18-20-23-26-30-4-2/h3-27H2,1-2H3
InChIKeyJPSFCXJZWQKEGW-UHFFFAOYSA-N
XLogP9.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 5-ethoxypentanoate
CID 134561600
octyl 6-ethoxyhexanoate
CID 134561594
octyl 4-ethoxybutanoate
CID 134561601
10-O-(2-ethoxyethyl) 1-O-hexyl decanedioate
CID 91739044
pentyl 4-[2-(2-ethoxyethoxy)ethoxy]butanoate
CID 121470119
5-O-(2-ethoxyethyl) 1-O-heptyl pentanedioate
CID 91706629
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

Frequently Asked Questions

What is the IUPAC name of octyl 18-ethoxyoctadecanoate?
The IUPAC name of octyl 18-ethoxyoctadecanoate (CID 88843598) is octyl 18-ethoxyoctadecanoate.
What is the SMILES notation for octyl 18-ethoxyoctadecanoate?
The canonical SMILES for octyl 18-ethoxyoctadecanoate is CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCOCC.
What is the InChIKey of octyl 18-ethoxyoctadecanoate?
The InChIKey is JPSFCXJZWQKEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O3/c1-3-5-6-7-21-24-27-31-28(29)25-22-19-17-15-13-11-9-8-10-12-14-16-18-20-23-26-30-4-2/h3-27H2,1-2H3.
What are the key properties of octyl 18-ethoxyoctadecanoate?
octyl 18-ethoxyoctadecanoate has a molecular weight of 440.75 g/mol, XLogP of 9.17, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 18-ethoxyoctadecanoate is sourced from PubChem (CID 88843598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).