4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid

C7H11BrO3 — CID 87558406

IUPAC4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid
SMILESCC(=CC(CO)CBr)C(=O)O
InChIInChI=1S/C7H11BrO3/c1-5(7(10)11)2-6(3-8)4-9/h2,6,9H,3-4H2,1H3,(H,10,11)
InChIKeyPXQNSDCGKHIRPV-UHFFFAOYSA-N
MW223.07 g/mol
LogP1.02
Rot. Bonds4

About 4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid

4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid (PubChem CID 87558406) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is 4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid
PubChem CID87558406
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Name4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid
SMILESCC(=CC(CO)CBr)C(=O)O
InChIInChI=1S/C7H11BrO3/c1-5(7(10)11)2-6(3-8)4-9/h2,6,9H,3-4H2,1H3,(H,10,11)
InChIKeyPXQNSDCGKHIRPV-UHFFFAOYSA-N
XLogP1.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid?
The IUPAC name of 4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid (CID 87558406) is 4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid.
What is the SMILES notation for 4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid?
The canonical SMILES for 4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid is CC(=CC(CO)CBr)C(=O)O.
What is the InChIKey of 4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid?
The InChIKey is PXQNSDCGKHIRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO3/c1-5(7(10)11)2-6(3-8)4-9/h2,6,9H,3-4H2,1H3,(H,10,11).
What are the key properties of 4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid?
4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid has a molecular weight of 223.07 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid is sourced from PubChem (CID 87558406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).