2-(4-ethoxyphenyl)-5-octyloxane

C21H34O2 — CID 21247751

IUPAC2-(4-ethoxyphenyl)-5-octyloxane
SMILESCCCCCCCCC1CCC(c2ccc(OCC)cc2)OC1
InChIInChI=1S/C21H34O2/c1-3-5-6-7-8-9-10-18-11-16-21(23-17-18)19-12-14-20(15-13-19)22-4-2/h12-15,18,21H,3-11,16-17H2,1-2H3
InChIKeyAJAKLLTVASTNMN-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.30
Rot. Bonds10

About 2-(4-ethoxyphenyl)-5-octyloxane

2-(4-ethoxyphenyl)-5-octyloxane (PubChem CID 21247751) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-octyloxane.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-octyloxane
PubChem CID21247751
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name2-(4-ethoxyphenyl)-5-octyloxane
SMILESCCCCCCCCC1CCC(c2ccc(OCC)cc2)OC1
InChIInChI=1S/C21H34O2/c1-3-5-6-7-8-9-10-18-11-16-21(23-17-18)19-12-14-20(15-13-19)22-4-2/h12-15,18,21H,3-11,16-17H2,1-2H3
InChIKeyAJAKLLTVASTNMN-UHFFFAOYSA-N
XLogP6.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-2-(4-propoxyphenyl)oxane
CID 21247833
2-(4-chlorophenyl)-5-octyloxane
CID 21247604
2-(4-heptylphenyl)-5-hexyloxane
CID 21247717
5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
5-butyl-2-(4-fluorophenyl)oxane
CID 21247644
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
4-(5-pentyloxan-2-yl)benzoyl chloride
CID 21247967
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
5-(4-ethoxyphenyl)-2-hexyloxane
CID 21247855
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-octyloxane?
The IUPAC name of 2-(4-ethoxyphenyl)-5-octyloxane (CID 21247751) is 2-(4-ethoxyphenyl)-5-octyloxane.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-octyloxane?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-octyloxane is CCCCCCCCC1CCC(c2ccc(OCC)cc2)OC1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-octyloxane?
The InChIKey is AJAKLLTVASTNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-3-5-6-7-8-9-10-18-11-16-21(23-17-18)19-12-14-20(15-13-19)22-4-2/h12-15,18,21H,3-11,16-17H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-5-octyloxane?
2-(4-ethoxyphenyl)-5-octyloxane has a molecular weight of 318.50 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-octyloxane is sourced from PubChem (CID 21247751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).