2-(4-phenylbutyl)oxolane

C14H20O — CID 78064471

IUPAC2-(4-phenylbutyl)oxolane
SMILESc1ccc(CCCCC2CCCO2)cc1
InChIInChI=1S/C14H20O/c1-2-7-13(8-3-1)9-4-5-10-14-11-6-12-15-14/h1-3,7-8,14H,4-6,9-12H2
InChIKeyWUNKBQGWSNVQDQ-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.58
Rot. Bonds5

About 2-(4-phenylbutyl)oxolane

2-(4-phenylbutyl)oxolane (PubChem CID 78064471) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 2-(4-phenylbutyl)oxolane.

Molecular Properties

Compound Name2-(4-phenylbutyl)oxolane
PubChem CID78064471
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name2-(4-phenylbutyl)oxolane
SMILESc1ccc(CCCCC2CCCO2)cc1
InChIInChI=1S/C14H20O/c1-2-7-13(8-3-1)9-4-5-10-14-11-6-12-15-14/h1-3,7-8,14H,4-6,9-12H2
InChIKeyWUNKBQGWSNVQDQ-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.58
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 2-(4-phenylbutyl)oxolane?
The IUPAC name of 2-(4-phenylbutyl)oxolane (CID 78064471) is 2-(4-phenylbutyl)oxolane.
What is the SMILES notation for 2-(4-phenylbutyl)oxolane?
The canonical SMILES for 2-(4-phenylbutyl)oxolane is c1ccc(CCCCC2CCCO2)cc1.
What is the InChIKey of 2-(4-phenylbutyl)oxolane?
The InChIKey is WUNKBQGWSNVQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-2-7-13(8-3-1)9-4-5-10-14-11-6-12-15-14/h1-3,7-8,14H,4-6,9-12H2.
What are the key properties of 2-(4-phenylbutyl)oxolane?
2-(4-phenylbutyl)oxolane has a molecular weight of 204.31 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutyl)oxolane is sourced from PubChem (CID 78064471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).