4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol

C13H21BrO2 — CID 89168287

IUPAC4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol
SMILESCCC(CC(Br)C1C=CC=CC1)C(O)OC
InChIInChI=1S/C13H21BrO2/c1-3-10(13(15)16-2)9-12(14)11-7-5-4-6-8-11/h4-7,10-13,15H,3,8-9H2,1-2H3
InChIKeyOUFKKOILLRUXLM-UHFFFAOYSA-N
MW289.21 g/mol
LogP3.26
Rot. Bonds6

About 4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol

4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol (PubChem CID 89168287) has the molecular formula C13H21BrO2 and a molecular weight of 289.21 g/mol. Its IUPAC name is 4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol.

Molecular Properties

Compound Name4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol
PubChem CID89168287
Molecular FormulaC13H21BrO2
Molecular Weight289.21 g/mol
Exact Mass288.07
IUPAC Name4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol
SMILESCCC(CC(Br)C1C=CC=CC1)C(O)OC
InChIInChI=1S/C13H21BrO2/c1-3-10(13(15)16-2)9-12(14)11-7-5-4-6-8-11/h4-7,10-13,15H,3,8-9H2,1-2H3
InChIKeyOUFKKOILLRUXLM-UHFFFAOYSA-N
XLogP3.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol?
The IUPAC name of 4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol (CID 89168287) is 4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol.
What is the SMILES notation for 4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol?
The canonical SMILES for 4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol is CCC(CC(Br)C1C=CC=CC1)C(O)OC.
What is the InChIKey of 4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol?
The InChIKey is OUFKKOILLRUXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO2/c1-3-10(13(15)16-2)9-12(14)11-7-5-4-6-8-11/h4-7,10-13,15H,3,8-9H2,1-2H3.
What are the key properties of 4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol?
4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol has a molecular weight of 289.21 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol is sourced from PubChem (CID 89168287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).