11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one

C16H25BrO — CID 11987316

IUPAC11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one
SMILESO=C(CCCCCCCCCCBr)C1C=CC=C1
InChIInChI=1S/C16H25BrO/c17-14-10-6-4-2-1-3-5-7-13-16(18)15-11-8-9-12-15/h8-9,11-12,15H,1-7,10,13-14H2
InChIKeyANYQFAPKESBKJT-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.20
Rot. Bonds11

About 11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one

11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one (PubChem CID 11987316) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is 11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one.

Molecular Properties

Compound Name11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one
PubChem CID11987316
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one
SMILESO=C(CCCCCCCCCCBr)C1C=CC=C1
InChIInChI=1S/C16H25BrO/c17-14-10-6-4-2-1-3-5-7-13-16(18)15-11-8-9-12-15/h8-9,11-12,15H,1-7,10,13-14H2
InChIKeyANYQFAPKESBKJT-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.20
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'}

Analyze 11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one 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 11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one?
The IUPAC name of 11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one (CID 11987316) is 11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one.
What is the SMILES notation for 11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one?
The canonical SMILES for 11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one is O=C(CCCCCCCCCCBr)C1C=CC=C1.
What is the InChIKey of 11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one?
The InChIKey is ANYQFAPKESBKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c17-14-10-6-4-2-1-3-5-7-13-16(18)15-11-8-9-12-15/h8-9,11-12,15H,1-7,10,13-14H2.
What are the key properties of 11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one?
11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one has a molecular weight of 313.28 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one is sourced from PubChem (CID 11987316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).