2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate

C28H42O6 — CID 160894187

IUPAC2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCCOc1ccccc1OCCOC(=O)CCC1CCCCC1
InChIInChI=1S/C28H42O6/c29-27(17-15-23-9-3-1-4-10-23)33-21-19-31-25-13-7-8-14-26(25)32-20-22-34-28(30)18-16-24-11-5-2-6-12-24/h7-8,13-14,23-24H,1-6,9-12,15-22H2
InChIKeyNPZZQRUPHVWUNU-UHFFFAOYSA-N
MW474.64 g/mol
LogP6.25
Rot. Bonds14

About 2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate

2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate (PubChem CID 160894187) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate
PubChem CID160894187
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCCOc1ccccc1OCCOC(=O)CCC1CCCCC1
InChIInChI=1S/C28H42O6/c29-27(17-15-23-9-3-1-4-10-23)33-21-19-31-25-13-7-8-14-26(25)32-20-22-34-28(30)18-16-24-11-5-2-6-12-24/h7-8,13-14,23-24H,1-6,9-12,15-22H2
InChIKeyNPZZQRUPHVWUNU-UHFFFAOYSA-N
XLogP6.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 56.25
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

2-phenylethyl 3-cyclopentylpropanoate
CID 568730
1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91704754
[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
CID 145382727
propyl 3-cyclopentylpropanoate
CID 43389546
3-pyridin-3-ylpropyl 3-cyclopentylpropanoate
CID 78842165
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one
CID 55956319
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
CID 8580403
1-(2-cyclohexylethoxy)-2-iodobenzene
CID 155907429
cyclohexylmethyl 2-(2-aminophenoxy)acetate
CID 61321591
(2,3-dimethylphenyl) 3-cyclopentylpropanoate
CID 91711335
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate
CID 118235221

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate?
The IUPAC name of 2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate (CID 160894187) is 2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate.
What is the SMILES notation for 2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate?
The canonical SMILES for 2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate is O=C(CCC1CCCCC1)OCCOc1ccccc1OCCOC(=O)CCC1CCCCC1.
What is the InChIKey of 2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate?
The InChIKey is NPZZQRUPHVWUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6/c29-27(17-15-23-9-3-1-4-10-23)33-21-19-31-25-13-7-8-14-26(25)32-20-22-34-28(30)18-16-24-11-5-2-6-12-24/h7-8,13-14,23-24H,1-6,9-12,15-22H2.
What are the key properties of 2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate?
2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate has a molecular weight of 474.64 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate is sourced from PubChem (CID 160894187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).