2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate

C26H44O6 — CID 153456013

IUPAC2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCCOC1CCCCC1OCCOC(=O)CC1CCCCC1
InChIInChI=1S/C26H44O6/c27-25(19-21-9-3-1-4-10-21)31-17-15-29-23-13-7-8-14-24(23)30-16-18-32-26(28)20-22-11-5-2-6-12-22/h21-24H,1-20H2
InChIKeyYSHAQPBHUAUTKG-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.36
Rot. Bonds12

About 2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate

2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate (PubChem CID 153456013) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is 2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate.

Molecular Properties

Compound Name2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate
PubChem CID153456013
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCCOC1CCCCC1OCCOC(=O)CC1CCCCC1
InChIInChI=1S/C26H44O6/c27-25(19-21-9-3-1-4-10-21)31-17-15-29-23-13-7-8-14-24(23)30-16-18-32-26(28)20-22-11-5-2-6-12-22/h21-24H,1-20H2
InChIKeyYSHAQPBHUAUTKG-UHFFFAOYSA-N
XLogP5.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-cyclohexylacetyl)oxymethoxy]cyclohexyl]oxymethyl 2-cyclohexylacetate
CID 153456033
cyanomethyl 2-cyclohexylacetate
CID 101408563
(3,5-diaminophenyl)methyl 2-cyclohexylacetate
CID 89125069
(2-cyclohexylacetyl)oxymethyl 2-methylpropanoate
CID 121486100
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
2-cyclohexylethyl 2-aminoacetate
CID 54016535
cyclopentyl 2-cyclohexylacetate;hydrochloride
CID 174567498
2-cyclohexylethyl 2-hydroxyacetate
CID 67340221
2-cyclodecylacetamide
CID 150110792
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305
heptyl 2-(4-cyclohexylcyclohexyl)acetate
CID 140795418
trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate
CID 151994272

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate?
The IUPAC name of 2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate (CID 153456013) is 2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate.
What is the SMILES notation for 2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate?
The canonical SMILES for 2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate is O=C(CC1CCCCC1)OCCOC1CCCCC1OCCOC(=O)CC1CCCCC1.
What is the InChIKey of 2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate?
The InChIKey is YSHAQPBHUAUTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O6/c27-25(19-21-9-3-1-4-10-21)31-17-15-29-23-13-7-8-14-24(23)30-16-18-32-26(28)20-22-11-5-2-6-12-22/h21-24H,1-20H2.
What are the key properties of 2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate?
2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate has a molecular weight of 452.63 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate is sourced from PubChem (CID 153456013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).