2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium

C17H19O+ — CID 134911135

IUPAC2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium
SMILESCc1ccc(-c2ccc3c([o+]2)CCCCC3)cc1
InChIInChI=1S/C17H19O/c1-13-7-9-15(10-8-13)17-12-11-14-5-3-2-4-6-16(14)18-17/h7-12H,2-6H2,1H3/q+1
InChIKeyVZWHBOYSERDGCT-UHFFFAOYSA-N
MW239.34 g/mol
LogP4.81
Rot. Bonds1

About 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium

2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium (PubChem CID 134911135) has the molecular formula C17H19O+ and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium.

Molecular Properties

Compound Name2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium
PubChem CID134911135
Molecular FormulaC17H19O+
Molecular Weight239.34 g/mol
Exact Mass239.14
IUPAC Name2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium
SMILESCc1ccc(-c2ccc3c([o+]2)CCCCC3)cc1
InChIInChI=1S/C17H19O/c1-13-7-9-15(10-8-13)17-12-11-14-5-3-2-4-6-16(14)18-17/h7-12H,2-6H2,1H3/q+1
InChIKeyVZWHBOYSERDGCT-UHFFFAOYSA-N
XLogP4.81
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium?
The IUPAC name of 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium (CID 134911135) is 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium.
What is the SMILES notation for 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium?
The canonical SMILES for 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium is Cc1ccc(-c2ccc3c([o+]2)CCCCC3)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium?
The InChIKey is VZWHBOYSERDGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O/c1-13-7-9-15(10-8-13)17-12-11-14-5-3-2-4-6-16(14)18-17/h7-12H,2-6H2,1H3/q+1.
What are the key properties of 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium?
2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium has a molecular weight of 239.34 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-1-ium is sourced from PubChem (CID 134911135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).