2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol

C13H13Br3O5 — CID 158547601

IUPAC2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol
SMILESC=C(C)C(=O)O.C=CC(=O)O.Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C6H3Br3O.C4H6O2.C3H4O2/c7-3-1-4(8)6(10)5(9)2-3;1-3(2)4(5)6;1-2-3(4)5/h1-2,10H;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyHPHUOOGZHAFUPD-UHFFFAOYSA-N
MW488.95 g/mol
LogP4.58
Rot. Bonds2

About 2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol

2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol (PubChem CID 158547601) has the molecular formula C13H13Br3O5 and a molecular weight of 488.95 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol
PubChem CID158547601
Molecular FormulaC13H13Br3O5
Molecular Weight488.95 g/mol
Exact Mass485.83
IUPAC Name2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol
SMILESC=C(C)C(=O)O.C=CC(=O)O.Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C6H3Br3O.C4H6O2.C3H4O2/c7-3-1-4(8)6(10)5(9)2-3;1-3(2)4(5)6;1-2-3(4)5/h1-2,10H;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyHPHUOOGZHAFUPD-UHFFFAOYSA-N
XLogP4.58
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol?
The IUPAC name of 2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol (CID 158547601) is 2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol.
What is the SMILES notation for 2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol?
The canonical SMILES for 2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol is C=C(C)C(=O)O.C=CC(=O)O.Oc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol?
The InChIKey is HPHUOOGZHAFUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br3O.C4H6O2.C3H4O2/c7-3-1-4(8)6(10)5(9)2-3;1-3(2)4(5)6;1-2-3(4)5/h1-2,10H;1H2,2H3,(H,5,6);2H,1H2,(H,4,5).
What are the key properties of 2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol?
2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol has a molecular weight of 488.95 g/mol, XLogP of 4.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol is sourced from PubChem (CID 158547601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).