1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane

C14H27Br — CID 79308508

IUPAC1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane
SMILESCCC(Br)C1CCC(C(C)(C)CC)CC1
InChIInChI=1S/C14H27Br/c1-5-13(15)11-7-9-12(10-8-11)14(3,4)6-2/h11-13H,5-10H2,1-4H3
InChIKeyJYJJEVNYVGLHOE-UHFFFAOYSA-N
MW275.27 g/mol
LogP5.40
Rot. Bonds4

About 1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane

1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane (PubChem CID 79308508) has the molecular formula C14H27Br and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane
PubChem CID79308508
Molecular FormulaC14H27Br
Molecular Weight275.27 g/mol
Exact Mass274.13
IUPAC Name1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane
SMILESCCC(Br)C1CCC(C(C)(C)CC)CC1
InChIInChI=1S/C14H27Br/c1-5-13(15)11-7-9-12(10-8-11)14(3,4)6-2/h11-13H,5-10H2,1-4H3
InChIKeyJYJJEVNYVGLHOE-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.27
LogP ≤ 55.40
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-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane?
The IUPAC name of 1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane (CID 79308508) is 1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane.
What is the SMILES notation for 1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane?
The canonical SMILES for 1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane is CCC(Br)C1CCC(C(C)(C)CC)CC1.
What is the InChIKey of 1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane?
The InChIKey is JYJJEVNYVGLHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27Br/c1-5-13(15)11-7-9-12(10-8-11)14(3,4)6-2/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane?
1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane has a molecular weight of 275.27 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromopropyl)-4-(2-methylbutan-2-yl)cyclohexane is sourced from PubChem (CID 79308508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).