2-(2-hexoxyethoxy)ethyl octadecanoate

C28H56O4 — CID 139604732

IUPAC2-(2-hexoxyethoxy)ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCCCCC
InChIInChI=1S/C28H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-28(29)32-27-26-31-25-24-30-23-21-8-6-4-2/h3-27H2,1-2H3
InChIKeyFYJODQYGXAUHKA-UHFFFAOYSA-N
MW456.75 g/mol
LogP8.40
Rot. Bonds27

About 2-(2-hexoxyethoxy)ethyl octadecanoate

2-(2-hexoxyethoxy)ethyl octadecanoate (PubChem CID 139604732) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is 2-(2-hexoxyethoxy)ethyl octadecanoate.

Molecular Properties

Compound Name2-(2-hexoxyethoxy)ethyl octadecanoate
PubChem CID139604732
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Name2-(2-hexoxyethoxy)ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCCCCC
InChIInChI=1S/C28H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-28(29)32-27-26-31-25-24-30-23-21-8-6-4-2/h3-27H2,1-2H3
InChIKeyFYJODQYGXAUHKA-UHFFFAOYSA-N
XLogP8.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-dodecoxyethyl octadecanoate
CID 23042460
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
2-(2-butoxyethoxy)ethyl octadecanoate
CID 3022830
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexoxyethoxy)ethyl octadecanoate?
The IUPAC name of 2-(2-hexoxyethoxy)ethyl octadecanoate (CID 139604732) is 2-(2-hexoxyethoxy)ethyl octadecanoate.
What is the SMILES notation for 2-(2-hexoxyethoxy)ethyl octadecanoate?
The canonical SMILES for 2-(2-hexoxyethoxy)ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCCCCC.
What is the InChIKey of 2-(2-hexoxyethoxy)ethyl octadecanoate?
The InChIKey is FYJODQYGXAUHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-28(29)32-27-26-31-25-24-30-23-21-8-6-4-2/h3-27H2,1-2H3.
What are the key properties of 2-(2-hexoxyethoxy)ethyl octadecanoate?
2-(2-hexoxyethoxy)ethyl octadecanoate has a molecular weight of 456.75 g/mol, XLogP of 8.40, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexoxyethoxy)ethyl octadecanoate is sourced from PubChem (CID 139604732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).