1-bromoheptylcyclohexane

C13H25Br — CID 134941395

IUPAC1-bromoheptylcyclohexane
SMILESCCCCCCC(Br)C1CCCCC1
InChIInChI=1S/C13H25Br/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h12-13H,2-11H2,1H3
InChIKeyQQBBRQUZSSJBBN-UHFFFAOYSA-N
MW261.25 g/mol
LogP5.30
Rot. Bonds6

About 1-bromoheptylcyclohexane

1-bromoheptylcyclohexane (PubChem CID 134941395) has the molecular formula C13H25Br and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-bromoheptylcyclohexane.

Molecular Properties

Compound Name1-bromoheptylcyclohexane
PubChem CID134941395
Molecular FormulaC13H25Br
Molecular Weight261.25 g/mol
Exact Mass260.11
IUPAC Name1-bromoheptylcyclohexane
SMILESCCCCCCC(Br)C1CCCCC1
InChIInChI=1S/C13H25Br/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h12-13H,2-11H2,1H3
InChIKeyQQBBRQUZSSJBBN-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
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 1-bromoheptylcyclohexane?
The IUPAC name of 1-bromoheptylcyclohexane (CID 134941395) is 1-bromoheptylcyclohexane.
What is the SMILES notation for 1-bromoheptylcyclohexane?
The canonical SMILES for 1-bromoheptylcyclohexane is CCCCCCC(Br)C1CCCCC1.
What is the InChIKey of 1-bromoheptylcyclohexane?
The InChIKey is QQBBRQUZSSJBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Br/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h12-13H,2-11H2,1H3.
What are the key properties of 1-bromoheptylcyclohexane?
1-bromoheptylcyclohexane has a molecular weight of 261.25 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoheptylcyclohexane is sourced from PubChem (CID 134941395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).