1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane

C15H29BrO2 — CID 55035796

IUPAC1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane
SMILESCOCCCOC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29BrO2/c1-14(2,3)13-6-8-15(12-16,9-7-13)18-11-5-10-17-4/h13H,5-12H2,1-4H3
InChIKeyRPEWXZHNBZJQAX-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.41
Rot. Bonds6

About 1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane

1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane (PubChem CID 55035796) has the molecular formula C15H29BrO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane
PubChem CID55035796
Molecular FormulaC15H29BrO2
Molecular Weight321.30 g/mol
Exact Mass320.14
IUPAC Name1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane
SMILESCOCCCOC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29BrO2/c1-14(2,3)13-6-8-15(12-16,9-7-13)18-11-5-10-17-4/h13H,5-12H2,1-4H3
InChIKeyRPEWXZHNBZJQAX-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane (CID 55035796) is 1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane is COCCCOC1(CBr)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane?
The InChIKey is RPEWXZHNBZJQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO2/c1-14(2,3)13-6-8-15(12-16,9-7-13)18-11-5-10-17-4/h13H,5-12H2,1-4H3.
What are the key properties of 1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane?
1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane has a molecular weight of 321.30 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-tert-butyl-1-(3-methoxypropoxy)cyclohexane is sourced from PubChem (CID 55035796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).