4-bromo-2-methylidenebutan-1-ol

C5H9BrO — CID 121446642

IUPAC4-bromo-2-methylidenebutan-1-ol
SMILESC=C(CO)CCBr
InChIInChI=1S/C5H9BrO/c1-5(4-7)2-3-6/h7H,1-4H2
InChIKeyXLATUVHZIRLNPF-UHFFFAOYSA-N
MW165.03 g/mol
LogP1.32
Rot. Bonds3

About 4-bromo-2-methylidenebutan-1-ol

4-bromo-2-methylidenebutan-1-ol (PubChem CID 121446642) has the molecular formula C5H9BrO and a molecular weight of 165.03 g/mol. Its IUPAC name is 4-bromo-2-methylidenebutan-1-ol.

Molecular Properties

Compound Name4-bromo-2-methylidenebutan-1-ol
PubChem CID121446642
Molecular FormulaC5H9BrO
Molecular Weight165.03 g/mol
Exact Mass163.98
IUPAC Name4-bromo-2-methylidenebutan-1-ol
SMILESC=C(CO)CCBr
InChIInChI=1S/C5H9BrO/c1-5(4-7)2-3-6/h7H,1-4H2
InChIKeyXLATUVHZIRLNPF-UHFFFAOYSA-N
XLogP1.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.03
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Bromomethyl)prop-2-en-1-ol
CID 75481314
1-Bromo-3-methylbut-3-en-2-ol
CID 13287040
3-(Bromomethyl)but-3-en-1-ol
CID 167443314
3-Bromo-2-methylidenebutan-1-ol
CID 174781172
3-(Bromomethyl)but-3-en-2-ol
CID 10487234
4-Bromo-2-methylidenepent-4-en-1-ol
CID 10773631
(2Z)-4-bromo-2-(bromomethylidene)pent-4-en-1-ol
CID 10777426
(E)-4-bromo-3-methylbut-3-en-2-ol
CID 12189438
(E)-4-bromo-3-methylbut-3-en-1-ol
CID 13227857
2-Bromo-3-methylbut-3-en-1-ol
CID 13415304
(2S)-3-(bromomethyl)but-3-en-2-ol
CID 72946595
4-Bromo-3-methylbut-3-en-1-ol
CID 85990615

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylidenebutan-1-ol?
The IUPAC name of 4-bromo-2-methylidenebutan-1-ol (CID 121446642) is 4-bromo-2-methylidenebutan-1-ol.
What is the SMILES notation for 4-bromo-2-methylidenebutan-1-ol?
The canonical SMILES for 4-bromo-2-methylidenebutan-1-ol is C=C(CO)CCBr.
What is the InChIKey of 4-bromo-2-methylidenebutan-1-ol?
The InChIKey is XLATUVHZIRLNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO/c1-5(4-7)2-3-6/h7H,1-4H2.
What are the key properties of 4-bromo-2-methylidenebutan-1-ol?
4-bromo-2-methylidenebutan-1-ol has a molecular weight of 165.03 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylidenebutan-1-ol is sourced from PubChem (CID 121446642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).