2,3-dibromo-4-methylpent-4-enoic acid

C6H8Br2O2 — CID 123235123

IUPAC2,3-dibromo-4-methylpent-4-enoic acid
SMILESC=C(C)C(Br)C(Br)C(=O)O
InChIInChI=1S/C6H8Br2O2/c1-3(2)4(7)5(8)6(9)10/h4-5H,1H2,2H3,(H,9,10)
InChIKeyINZBEGNXKZRHBW-UHFFFAOYSA-N
MW271.94 g/mol
LogP2.17
Rot. Bonds3

About 2,3-dibromo-4-methylpent-4-enoic acid

2,3-dibromo-4-methylpent-4-enoic acid (PubChem CID 123235123) has the molecular formula C6H8Br2O2 and a molecular weight of 271.94 g/mol. Its IUPAC name is 2,3-dibromo-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name2,3-dibromo-4-methylpent-4-enoic acid
PubChem CID123235123
Molecular FormulaC6H8Br2O2
Molecular Weight271.94 g/mol
Exact Mass269.89
IUPAC Name2,3-dibromo-4-methylpent-4-enoic acid
SMILESC=C(C)C(Br)C(Br)C(=O)O
InChIInChI=1S/C6H8Br2O2/c1-3(2)4(7)5(8)6(9)10/h4-5H,1H2,2H3,(H,9,10)
InChIKeyINZBEGNXKZRHBW-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.94
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-methylpent-4-enoic acid?
The IUPAC name of 2,3-dibromo-4-methylpent-4-enoic acid (CID 123235123) is 2,3-dibromo-4-methylpent-4-enoic acid.
What is the SMILES notation for 2,3-dibromo-4-methylpent-4-enoic acid?
The canonical SMILES for 2,3-dibromo-4-methylpent-4-enoic acid is C=C(C)C(Br)C(Br)C(=O)O.
What is the InChIKey of 2,3-dibromo-4-methylpent-4-enoic acid?
The InChIKey is INZBEGNXKZRHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br2O2/c1-3(2)4(7)5(8)6(9)10/h4-5H,1H2,2H3,(H,9,10).
What are the key properties of 2,3-dibromo-4-methylpent-4-enoic acid?
2,3-dibromo-4-methylpent-4-enoic acid has a molecular weight of 271.94 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-methylpent-4-enoic acid is sourced from PubChem (CID 123235123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).