(E)-4-bromo-3-methylbut-3-en-1-ol

C5H9BrO — CID 13227857

IUPAC(E)-4-bromo-3-methylbut-3-en-1-ol
SMILESC/C(=C\Br)CCO
InChIInChI=1S/C5H9BrO/c1-5(4-6)2-3-7/h4,7H,2-3H2,1H3/b5-4+
InChIKeyWEMPVIWDYRNJBW-SNAWJCMRSA-N
MW165.03 g/mol
LogP1.67
Rot. Bonds2

About (E)-4-bromo-3-methylbut-3-en-1-ol

(E)-4-bromo-3-methylbut-3-en-1-ol (PubChem CID 13227857) has the molecular formula C5H9BrO and a molecular weight of 165.03 g/mol. Its IUPAC name is (E)-4-bromo-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name(E)-4-bromo-3-methylbut-3-en-1-ol
PubChem CID13227857
Molecular FormulaC5H9BrO
Molecular Weight165.03 g/mol
Exact Mass163.98
IUPAC Name(E)-4-bromo-3-methylbut-3-en-1-ol
SMILESC/C(=C\Br)CCO
InChIInChI=1S/C5H9BrO/c1-5(4-6)2-3-7/h4,7H,2-3H2,1H3/b5-4+
InChIKeyWEMPVIWDYRNJBW-SNAWJCMRSA-N
XLogP1.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.03
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-3-methylbut-3-en-1-ol?
The IUPAC name of (E)-4-bromo-3-methylbut-3-en-1-ol (CID 13227857) is (E)-4-bromo-3-methylbut-3-en-1-ol.
What is the SMILES notation for (E)-4-bromo-3-methylbut-3-en-1-ol?
The canonical SMILES for (E)-4-bromo-3-methylbut-3-en-1-ol is C/C(=C\Br)CCO.
What is the InChIKey of (E)-4-bromo-3-methylbut-3-en-1-ol?
The InChIKey is WEMPVIWDYRNJBW-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H9BrO/c1-5(4-6)2-3-7/h4,7H,2-3H2,1H3/b5-4+.
What are the key properties of (E)-4-bromo-3-methylbut-3-en-1-ol?
(E)-4-bromo-3-methylbut-3-en-1-ol has a molecular weight of 165.03 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-3-methylbut-3-en-1-ol is sourced from PubChem (CID 13227857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).