1-bromobutane;2-methylprop-2-enoic acid

C8H15BrO2 — CID 126608279

IUPAC1-bromobutane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCBr
InChIInChI=1S/C4H9Br.C4H6O2/c1-2-3-4-5;1-3(2)4(5)6/h2-4H2,1H3;1H2,2H3,(H,5,6)
InChIKeyZSFMDVCHAJJGMZ-UHFFFAOYSA-N
MW223.11 g/mol
LogP2.83
Rot. Bonds3

About 1-bromobutane;2-methylprop-2-enoic acid

1-bromobutane;2-methylprop-2-enoic acid (PubChem CID 126608279) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is 1-bromobutane;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1-bromobutane;2-methylprop-2-enoic acid
PubChem CID126608279
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name1-bromobutane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCBr
InChIInChI=1S/C4H9Br.C4H6O2/c1-2-3-4-5;1-3(2)4(5)6/h2-4H2,1H3;1H2,2H3,(H,5,6)
InChIKeyZSFMDVCHAJJGMZ-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-bromobutane;2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylprop-2-enoic acid;octacosane
CID 158715869
2-bromoethanol;2-methylprop-2-enoic acid
CID 163915230
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
CID 173068798
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
2-methylprop-2-enoic acid;octan-1-ol
CID 174681035
decan-1-ol;2-methylprop-2-enoic acid
CID 174640538
CID 173413432
CID 173413432
bis(2-methylprop-2-enoic acid);octadecanoic acid
CID 158142105
bis(2-methylprop-2-enoic acid);pentane-1,1-diol
CID 87132551
hexanoic acid;2-methylprop-2-enoic acid;zinc
CID 174858800
methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid
CID 141470082
dodecanoic acid;2-methylprop-2-enoic acid;zirconium
CID 88603348

Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;2-methylprop-2-enoic acid?
The IUPAC name of 1-bromobutane;2-methylprop-2-enoic acid (CID 126608279) is 1-bromobutane;2-methylprop-2-enoic acid.
What is the SMILES notation for 1-bromobutane;2-methylprop-2-enoic acid?
The canonical SMILES for 1-bromobutane;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCCCBr.
What is the InChIKey of 1-bromobutane;2-methylprop-2-enoic acid?
The InChIKey is ZSFMDVCHAJJGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Br.C4H6O2/c1-2-3-4-5;1-3(2)4(5)6/h2-4H2,1H3;1H2,2H3,(H,5,6).
What are the key properties of 1-bromobutane;2-methylprop-2-enoic acid?
1-bromobutane;2-methylprop-2-enoic acid has a molecular weight of 223.11 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;2-methylprop-2-enoic acid is sourced from PubChem (CID 126608279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).