2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine

C16H18O2 — CID 86040760

IUPAC2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine
SMILESCCCC#Cc1ccccc1C1OCC=CCO1
InChIInChI=1S/C16H18O2/c1-2-3-4-9-14-10-5-6-11-15(14)16-17-12-7-8-13-18-16/h5-8,10-11,16H,2-3,12-13H2,1H3
InChIKeyHOOTVQFXMNZHTL-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.44
Rot. Bonds2

About 2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine

2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine (PubChem CID 86040760) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine
PubChem CID86040760
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine
SMILESCCCC#Cc1ccccc1C1OCC=CCO1
InChIInChI=1S/C16H18O2/c1-2-3-4-9-14-10-5-6-11-15(14)16-17-12-7-8-13-18-16/h5-8,10-11,16H,2-3,12-13H2,1H3
InChIKeyHOOTVQFXMNZHTL-UHFFFAOYSA-N
XLogP3.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine (CID 86040760) is 2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine is CCCC#Cc1ccccc1C1OCC=CCO1.
What is the InChIKey of 2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine?
The InChIKey is HOOTVQFXMNZHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-2-3-4-9-14-10-5-6-11-15(14)16-17-12-7-8-13-18-16/h5-8,10-11,16H,2-3,12-13H2,1H3.
What are the key properties of 2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine?
2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine has a molecular weight of 242.32 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 86040760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).