2-octyl-5-(4-phenylphenyl)oxane

C25H34O — CID 21247738

IUPAC2-octyl-5-(4-phenylphenyl)oxane
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccccc3)cc2)CO1
InChIInChI=1S/C25H34O/c1-2-3-4-5-6-10-13-25-19-18-24(20-26-25)23-16-14-22(15-17-23)21-11-8-7-9-12-21/h7-9,11-12,14-17,24-25H,2-6,10,13,18-20H2,1H3
InChIKeyICALGVAZPQVSFT-UHFFFAOYSA-N
MW350.55 g/mol
LogP7.37
Rot. Bonds9

About 2-octyl-5-(4-phenylphenyl)oxane

2-octyl-5-(4-phenylphenyl)oxane (PubChem CID 21247738) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is 2-octyl-5-(4-phenylphenyl)oxane.

Molecular Properties

Compound Name2-octyl-5-(4-phenylphenyl)oxane
PubChem CID21247738
Molecular FormulaC25H34O
Molecular Weight350.55 g/mol
Exact Mass350.26
IUPAC Name2-octyl-5-(4-phenylphenyl)oxane
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccccc3)cc2)CO1
InChIInChI=1S/C25H34O/c1-2-3-4-5-6-10-13-25-19-18-24(20-26-25)23-16-14-22(15-17-23)21-11-8-7-9-12-21/h7-9,11-12,14-17,24-25H,2-6,10,13,18-20H2,1H3
InChIKeyICALGVAZPQVSFT-UHFFFAOYSA-N
XLogP7.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 57.37
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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Related Compounds

5-[4-(4-chlorophenyl)phenyl]-2-octyloxane
CID 21248010
5-(4-methylphenyl)-2-pentyloxane
CID 21248084
2-heptyl-5-(4-octylphenyl)oxane
CID 21247893
2-heptyl-5-(4-heptylphenyl)oxane
CID 21247540
5-(4-ethylphenyl)-2-pentyloxane
CID 21247840
5-(4-ethoxyphenyl)-2-hexyloxane
CID 21247855
2-butyl-5-(4-propylphenyl)oxane
CID 21247595
5-(4-methylphenyl)-2-propyloxane
CID 21247988
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420

Frequently Asked Questions

What is the IUPAC name of 2-octyl-5-(4-phenylphenyl)oxane?
The IUPAC name of 2-octyl-5-(4-phenylphenyl)oxane (CID 21247738) is 2-octyl-5-(4-phenylphenyl)oxane.
What is the SMILES notation for 2-octyl-5-(4-phenylphenyl)oxane?
The canonical SMILES for 2-octyl-5-(4-phenylphenyl)oxane is CCCCCCCCC1CCC(c2ccc(-c3ccccc3)cc2)CO1.
What is the InChIKey of 2-octyl-5-(4-phenylphenyl)oxane?
The InChIKey is ICALGVAZPQVSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O/c1-2-3-4-5-6-10-13-25-19-18-24(20-26-25)23-16-14-22(15-17-23)21-11-8-7-9-12-21/h7-9,11-12,14-17,24-25H,2-6,10,13,18-20H2,1H3.
What are the key properties of 2-octyl-5-(4-phenylphenyl)oxane?
2-octyl-5-(4-phenylphenyl)oxane has a molecular weight of 350.55 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-5-(4-phenylphenyl)oxane is sourced from PubChem (CID 21247738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).