5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane

C25H32O2 — CID 56696195

IUPAC5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane
SMILESCCCCCC1CC(C2COC(c3ccc(-c4ccccc4)cc3)OC2)C1
InChIInChI=1S/C25H32O2/c1-2-3-5-8-19-15-23(16-19)24-17-26-25(27-18-24)22-13-11-21(12-14-22)20-9-6-4-7-10-20/h4,6-7,9-14,19,23-25H,2-3,5,8,15-18H2,1H3
InChIKeyHGELMDUUACWIKX-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.62
Rot. Bonds7

About 5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane

5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane (PubChem CID 56696195) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane
PubChem CID56696195
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane
SMILESCCCCCC1CC(C2COC(c3ccc(-c4ccccc4)cc3)OC2)C1
InChIInChI=1S/C25H32O2/c1-2-3-5-8-19-15-23(16-19)24-17-26-25(27-18-24)22-13-11-21(12-14-22)20-9-6-4-7-10-20/h4,6-7,9-14,19,23-25H,2-3,5,8,15-18H2,1H3
InChIKeyHGELMDUUACWIKX-UHFFFAOYSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.62
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane?
The IUPAC name of 5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane (CID 56696195) is 5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane.
What is the SMILES notation for 5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane?
The canonical SMILES for 5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane is CCCCCC1CC(C2COC(c3ccc(-c4ccccc4)cc3)OC2)C1.
What is the InChIKey of 5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane?
The InChIKey is HGELMDUUACWIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-2-3-5-8-19-15-23(16-19)24-17-26-25(27-18-24)22-13-11-21(12-14-22)20-9-6-4-7-10-20/h4,6-7,9-14,19,23-25H,2-3,5,8,15-18H2,1H3.
What are the key properties of 5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane?
5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane has a molecular weight of 364.53 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane is sourced from PubChem (CID 56696195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).