2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate

C36H68O5 — CID 153455988

IUPAC2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOC1CCC(C2CCCCC2)CC1
InChIInChI=1S/C36H68O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-36(37)41-32-30-39-28-27-38-29-31-40-35-25-23-34(24-26-35)33-20-17-16-18-21-33/h33-35H,2-32H2,1H3
InChIKeyMAPYKIARAWXLHR-UHFFFAOYSA-N
MW580.94 g/mol
LogP9.98
Rot. Bonds27

About 2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate

2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate (PubChem CID 153455988) has the molecular formula C36H68O5 and a molecular weight of 580.94 g/mol. Its IUPAC name is 2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate.

Molecular Properties

Compound Name2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate
PubChem CID153455988
Molecular FormulaC36H68O5
Molecular Weight580.94 g/mol
Exact Mass580.51
IUPAC Name2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOC1CCC(C2CCCCC2)CC1
InChIInChI=1S/C36H68O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-36(37)41-32-30-39-28-27-38-29-31-40-35-25-23-34(24-26-35)33-20-17-16-18-21-33/h33-35H,2-32H2,1H3
InChIKeyMAPYKIARAWXLHR-UHFFFAOYSA-N
XLogP9.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclohexylcyclohexyl)oxyethyl nonanoate
CID 153456042
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-dodecoxyethyl octadecanoate
CID 23042460
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate?
The IUPAC name of 2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate (CID 153455988) is 2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate.
What is the SMILES notation for 2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate?
The canonical SMILES for 2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOC1CCC(C2CCCCC2)CC1.
What is the InChIKey of 2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate?
The InChIKey is MAPYKIARAWXLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-36(37)41-32-30-39-28-27-38-29-31-40-35-25-23-34(24-26-35)33-20-17-16-18-21-33/h33-35H,2-32H2,1H3.
What are the key properties of 2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate?
2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate has a molecular weight of 580.94 g/mol, XLogP of 9.98, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate is sourced from PubChem (CID 153455988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).