[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate

C21H30O3 — CID 139617619

IUPAC[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate
SMILESCC(=O)OC1CCCCC1c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C21H30O3/c1-16(22)24-21-10-6-5-9-20(21)18-11-13-19(14-12-18)23-15-17-7-3-2-4-8-17/h11-14,17,20-21H,2-10,15H2,1H3
InChIKeyYAEXPQVOSZWSAU-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.24
Rot. Bonds5

About [2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate

[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate (PubChem CID 139617619) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is [2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate
PubChem CID139617619
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate
SMILESCC(=O)OC1CCCCC1c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C21H30O3/c1-16(22)24-21-10-6-5-9-20(21)18-11-13-19(14-12-18)23-15-17-7-3-2-4-8-17/h11-14,17,20-21H,2-10,15H2,1H3
InChIKeyYAEXPQVOSZWSAU-UHFFFAOYSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate?
The IUPAC name of [2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate (CID 139617619) is [2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate.
What is the SMILES notation for [2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate?
The canonical SMILES for [2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate is CC(=O)OC1CCCCC1c1ccc(OCC2CCCCC2)cc1.
What is the InChIKey of [2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate?
The InChIKey is YAEXPQVOSZWSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-16(22)24-21-10-6-5-9-20(21)18-11-13-19(14-12-18)23-15-17-7-3-2-4-8-17/h11-14,17,20-21H,2-10,15H2,1H3.
What are the key properties of [2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate?
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate has a molecular weight of 330.47 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] acetate is sourced from PubChem (CID 139617619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).