2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene

C11H17Br — CID 572125

IUPAC2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene
SMILESCC1(C)C=CC(CCCCBr)=C1
InChIInChI=1S/C11H17Br/c1-11(2)7-6-10(9-11)5-3-4-8-12/h6-7,9H,3-5,8H2,1-2H3
InChIKeyUUELMUJSKDEBFA-UHFFFAOYSA-N
MW229.16 g/mol
LogP4.07
Rot. Bonds4

About 2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene

2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene (PubChem CID 572125) has the molecular formula C11H17Br and a molecular weight of 229.16 g/mol. Its IUPAC name is 2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene
PubChem CID572125
Molecular FormulaC11H17Br
Molecular Weight229.16 g/mol
Exact Mass228.05
IUPAC Name2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene
SMILESCC1(C)C=CC(CCCCBr)=C1
InChIInChI=1S/C11H17Br/c1-11(2)7-6-10(9-11)5-3-4-8-12/h6-7,9H,3-5,8H2,1-2H3
InChIKeyUUELMUJSKDEBFA-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene?
The IUPAC name of 2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene (CID 572125) is 2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene.
What is the SMILES notation for 2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene?
The canonical SMILES for 2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene is CC1(C)C=CC(CCCCBr)=C1.
What is the InChIKey of 2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene?
The InChIKey is UUELMUJSKDEBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br/c1-11(2)7-6-10(9-11)5-3-4-8-12/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene?
2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene has a molecular weight of 229.16 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-5,5-dimethylcyclopenta-1,3-diene is sourced from PubChem (CID 572125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).