2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol

C13H17BrO2 — CID 102641790

IUPAC2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)CCOc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2/c1-3-13(2,10-15)7-8-16-12-6-4-5-11(14)9-12/h3-6,9,15H,1,7-8,10H2,2H3
InChIKeyQIKDJAWWEWKUAK-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.40
Rot. Bonds6

About 2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol

2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol (PubChem CID 102641790) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol
PubChem CID102641790
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)CCOc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2/c1-3-13(2,10-15)7-8-16-12-6-4-5-11(14)9-12/h3-6,9,15H,1,7-8,10H2,2H3
InChIKeyQIKDJAWWEWKUAK-UHFFFAOYSA-N
XLogP3.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine
CID 102641288
2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450543
1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
CID 79453369
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene
CID 66049343
2-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol
CID 64549139
1-bromo-3-hex-5-enoxybenzene
CID 146004224
1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine
CID 54971752
3-(3-bromophenoxy)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 43390558
2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine
CID 63509767
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanol
CID 60627615

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol (CID 102641790) is 2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol is C=CC(C)(CO)CCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol?
The InChIKey is QIKDJAWWEWKUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-3-13(2,10-15)7-8-16-12-6-4-5-11(14)9-12/h3-6,9,15H,1,7-8,10H2,2H3.
What are the key properties of 2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol?
2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol has a molecular weight of 285.18 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol is sourced from PubChem (CID 102641790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).