1-(3-bromopropyl)-4-butylcyclohexane

C13H25Br — CID 15041610

IUPAC1-(3-bromopropyl)-4-butylcyclohexane
SMILESCCCCC1CCC(CCCBr)CC1
InChIInChI=1S/C13H25Br/c1-2-3-5-12-7-9-13(10-8-12)6-4-11-14/h12-13H,2-11H2,1H3
InChIKeyPFQXTWWRAGRWBK-UHFFFAOYSA-N
MW261.25 g/mol
LogP5.16
Rot. Bonds6

About 1-(3-bromopropyl)-4-butylcyclohexane

1-(3-bromopropyl)-4-butylcyclohexane (PubChem CID 15041610) has the molecular formula C13H25Br and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-(3-bromopropyl)-4-butylcyclohexane.

Molecular Properties

Compound Name1-(3-bromopropyl)-4-butylcyclohexane
PubChem CID15041610
Molecular FormulaC13H25Br
Molecular Weight261.25 g/mol
Exact Mass260.11
IUPAC Name1-(3-bromopropyl)-4-butylcyclohexane
SMILESCCCCC1CCC(CCCBr)CC1
InChIInChI=1S/C13H25Br/c1-2-3-5-12-7-9-13(10-8-12)6-4-11-14/h12-13H,2-11H2,1H3
InChIKeyPFQXTWWRAGRWBK-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.25
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-4-butylcyclohexane?
The IUPAC name of 1-(3-bromopropyl)-4-butylcyclohexane (CID 15041610) is 1-(3-bromopropyl)-4-butylcyclohexane.
What is the SMILES notation for 1-(3-bromopropyl)-4-butylcyclohexane?
The canonical SMILES for 1-(3-bromopropyl)-4-butylcyclohexane is CCCCC1CCC(CCCBr)CC1.
What is the InChIKey of 1-(3-bromopropyl)-4-butylcyclohexane?
The InChIKey is PFQXTWWRAGRWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Br/c1-2-3-5-12-7-9-13(10-8-12)6-4-11-14/h12-13H,2-11H2,1H3.
What are the key properties of 1-(3-bromopropyl)-4-butylcyclohexane?
1-(3-bromopropyl)-4-butylcyclohexane has a molecular weight of 261.25 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-4-butylcyclohexane is sourced from PubChem (CID 15041610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).