1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane

C15H29BrO — CID 63468622

IUPAC1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane
SMILESCCCCOC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29BrO/c1-5-6-11-17-15(12-16)9-7-13(8-10-15)14(2,3)4/h13H,5-12H2,1-4H3
InChIKeyQRRDNYXDEGSOIX-UHFFFAOYSA-N
MW305.30 g/mol
LogP5.17
Rot. Bonds5

About 1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane

1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane (PubChem CID 63468622) has the molecular formula C15H29BrO and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane
PubChem CID63468622
Molecular FormulaC15H29BrO
Molecular Weight305.30 g/mol
Exact Mass304.14
IUPAC Name1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane
SMILESCCCCOC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29BrO/c1-5-6-11-17-15(12-16)9-7-13(8-10-15)14(2,3)4/h13H,5-12H2,1-4H3
InChIKeyQRRDNYXDEGSOIX-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane
CID 55036265
(4-tert-butyl-1-octoxycyclohexyl)methanamine
CID 63475910
1-(4-tert-butyl-1-heptoxycyclohexyl)-N-methylmethanamine
CID 63474629
1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane
CID 63476016
1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane
CID 63475655
[4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine
CID 81105509
1-(bromomethyl)-4-tert-butyl-1-cyclobutyloxycyclohexane
CID 63474775
N-[(4-tert-butyl-1-propoxycyclohexyl)methyl]-2-methylpropan-2-amine
CID 63473883
1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane
CID 66048481
1-(bromomethyl)-4-tert-butyl-1-cyclohexyloxycyclohexane
CID 55191722
4-(bromomethyl)-4-pentoxyoxane
CID 114773694
4-(bromomethyl)-4-(2-butoxyethoxy)oxane
CID 114773270

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane?
The IUPAC name of 1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane (CID 63468622) is 1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane is CCCCOC1(CBr)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane?
The InChIKey is QRRDNYXDEGSOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO/c1-5-6-11-17-15(12-16)9-7-13(8-10-15)14(2,3)4/h13H,5-12H2,1-4H3.
What are the key properties of 1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane?
1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane has a molecular weight of 305.30 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane is sourced from PubChem (CID 63468622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).