6-bromo-2-heptyl-3,4-dihydro-2H-pyran

C12H21BrO — CID 11448363

IUPAC6-bromo-2-heptyl-3,4-dihydro-2H-pyran
SMILESCCCCCCCC1CCC=C(Br)O1
InChIInChI=1S/C12H21BrO/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h10-11H,2-9H2,1H3
InChIKeyWBJYJLLCFGWGFV-UHFFFAOYSA-N
MW261.20 g/mol
LogP4.76
Rot. Bonds6

About 6-bromo-2-heptyl-3,4-dihydro-2H-pyran

6-bromo-2-heptyl-3,4-dihydro-2H-pyran (PubChem CID 11448363) has the molecular formula C12H21BrO and a molecular weight of 261.20 g/mol. Its IUPAC name is 6-bromo-2-heptyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name6-bromo-2-heptyl-3,4-dihydro-2H-pyran
PubChem CID11448363
Molecular FormulaC12H21BrO
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name6-bromo-2-heptyl-3,4-dihydro-2H-pyran
SMILESCCCCCCCC1CCC=C(Br)O1
InChIInChI=1S/C12H21BrO/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h10-11H,2-9H2,1H3
InChIKeyWBJYJLLCFGWGFV-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-bromo-2-heptyl-3,4-dihydro-2H-pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-heptyl-3,4-dihydro-2H-pyran?
The IUPAC name of 6-bromo-2-heptyl-3,4-dihydro-2H-pyran (CID 11448363) is 6-bromo-2-heptyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 6-bromo-2-heptyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 6-bromo-2-heptyl-3,4-dihydro-2H-pyran is CCCCCCCC1CCC=C(Br)O1.
What is the InChIKey of 6-bromo-2-heptyl-3,4-dihydro-2H-pyran?
The InChIKey is WBJYJLLCFGWGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h10-11H,2-9H2,1H3.
What are the key properties of 6-bromo-2-heptyl-3,4-dihydro-2H-pyran?
6-bromo-2-heptyl-3,4-dihydro-2H-pyran has a molecular weight of 261.20 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-heptyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 11448363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).