1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane

C15H29BrO — CID 55191533

IUPAC1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane
SMILESCCC(C)OC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29BrO/c1-6-12(2)17-15(11-16)9-7-13(8-10-15)14(3,4)5/h12-13H,6-11H2,1-5H3
InChIKeyXKFDMUHTRUYVDH-UHFFFAOYSA-N
MW305.30 g/mol
LogP5.17
Rot. Bonds4

About 1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane

1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane (PubChem CID 55191533) has the molecular formula C15H29BrO and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane
PubChem CID55191533
Molecular FormulaC15H29BrO
Molecular Weight305.30 g/mol
Exact Mass304.14
IUPAC Name1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane
SMILESCCC(C)OC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29BrO/c1-6-12(2)17-15(11-16)9-7-13(8-10-15)14(3,4)5/h12-13H,6-11H2,1-5H3
InChIKeyXKFDMUHTRUYVDH-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.30
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane?
The IUPAC name of 1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane (CID 55191533) is 1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane is CCC(C)OC1(CBr)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane?
The InChIKey is XKFDMUHTRUYVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO/c1-6-12(2)17-15(11-16)9-7-13(8-10-15)14(3,4)5/h12-13H,6-11H2,1-5H3.
What are the key properties of 1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane?
1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane has a molecular weight of 305.30 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-butan-2-yloxy-4-tert-butylcyclohexane is sourced from PubChem (CID 55191533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).