4-cyclohexylbutoxymethylbenzene

C17H26O — CID 90766913

IUPAC4-cyclohexylbutoxymethylbenzene
SMILESc1ccc(COCCCCC2CCCCC2)cc1
InChIInChI=1S/C17H26O/c1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17/h2,5-6,12-13,16H,1,3-4,7-11,14-15H2
InChIKeyJWKKLQJGPSGESU-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.95
Rot. Bonds7

About 4-cyclohexylbutoxymethylbenzene

4-cyclohexylbutoxymethylbenzene (PubChem CID 90766913) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 4-cyclohexylbutoxymethylbenzene.

Molecular Properties

Compound Name4-cyclohexylbutoxymethylbenzene
PubChem CID90766913
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name4-cyclohexylbutoxymethylbenzene
SMILESc1ccc(COCCCCC2CCCCC2)cc1
InChIInChI=1S/C17H26O/c1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17/h2,5-6,12-13,16H,1,3-4,7-11,14-15H2
InChIKeyJWKKLQJGPSGESU-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbutoxymethylbenzene?
The IUPAC name of 4-cyclohexylbutoxymethylbenzene (CID 90766913) is 4-cyclohexylbutoxymethylbenzene.
What is the SMILES notation for 4-cyclohexylbutoxymethylbenzene?
The canonical SMILES for 4-cyclohexylbutoxymethylbenzene is c1ccc(COCCCCC2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexylbutoxymethylbenzene?
The InChIKey is JWKKLQJGPSGESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17/h2,5-6,12-13,16H,1,3-4,7-11,14-15H2.
What are the key properties of 4-cyclohexylbutoxymethylbenzene?
4-cyclohexylbutoxymethylbenzene has a molecular weight of 246.39 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbutoxymethylbenzene is sourced from PubChem (CID 90766913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).