6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one

C11H15BrO — CID 14795227

IUPAC6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one
SMILESO=C(CCCCCBr)C1=CC=CC1
InChIInChI=1S/C11H15BrO/c12-9-5-1-2-8-11(13)10-6-3-4-7-10/h3-4,6H,1-2,5,7-9H2
InChIKeyOZHZCANYRCCBND-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.40
Rot. Bonds6

About 6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one

6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one (PubChem CID 14795227) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one.

Molecular Properties

Compound Name6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one
PubChem CID14795227
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one
SMILESO=C(CCCCCBr)C1=CC=CC1
InChIInChI=1S/C11H15BrO/c12-9-5-1-2-8-11(13)10-6-3-4-7-10/h3-4,6H,1-2,5,7-9H2
InChIKeyOZHZCANYRCCBND-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one?
The IUPAC name of 6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one (CID 14795227) is 6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one.
What is the SMILES notation for 6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one?
The canonical SMILES for 6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one is O=C(CCCCCBr)C1=CC=CC1.
What is the InChIKey of 6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one?
The InChIKey is OZHZCANYRCCBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO/c12-9-5-1-2-8-11(13)10-6-3-4-7-10/h3-4,6H,1-2,5,7-9H2.
What are the key properties of 6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one?
6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one has a molecular weight of 243.14 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-cyclopenta-1,3-dien-1-ylhexan-1-one is sourced from PubChem (CID 14795227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).