2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine

C14H18O — CID 14463736

IUPAC2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine
SMILESC1=CCOC(CCc2ccccc2)CC1
InChIInChI=1S/C14H18O/c1-3-7-13(8-4-1)10-11-14-9-5-2-6-12-15-14/h1-4,6-8,14H,5,9-12H2
InChIKeyDGLPPODZFXYIOL-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.35
Rot. Bonds3

About 2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine

2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine (PubChem CID 14463736) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine.

Molecular Properties

Compound Name2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine
PubChem CID14463736
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine
SMILESC1=CCOC(CCc2ccccc2)CC1
InChIInChI=1S/C14H18O/c1-3-7-13(8-4-1)10-11-14-9-5-2-6-12-15-14/h1-4,6-8,14H,5,9-12H2
InChIKeyDGLPPODZFXYIOL-UHFFFAOYSA-N
XLogP3.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine?
The IUPAC name of 2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine (CID 14463736) is 2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine.
What is the SMILES notation for 2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine?
The canonical SMILES for 2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine is C1=CCOC(CCc2ccccc2)CC1.
What is the InChIKey of 2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine?
The InChIKey is DGLPPODZFXYIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-3-7-13(8-4-1)10-11-14-9-5-2-6-12-15-14/h1-4,6-8,14H,5,9-12H2.
What are the key properties of 2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine?
2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine has a molecular weight of 202.30 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-2,3,4,7-tetrahydrooxepine is sourced from PubChem (CID 14463736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).