(E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid

C13H14Br2O4 — CID 23749496

IUPAC(E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)[C@@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H14Br2O4/c1-13(2,4-3-10(16)17)12(19)8-5-7(14)6-9(15)11(8)18/h3-6,12,18-19H,1-2H3,(H,16,17)/b4-3+/t12-/m0/s1
InChIKeyVQTKRNLAOLAHDP-PCAWENJQSA-N
MW394.06 g/mol
LogP3.62
Rot. Bonds4

About (E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid

(E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid (PubChem CID 23749496) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is (E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid
PubChem CID23749496
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Name(E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)[C@@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H14Br2O4/c1-13(2,4-3-10(16)17)12(19)8-5-7(14)6-9(15)11(8)18/h3-6,12,18-19H,1-2H3,(H,16,17)/b4-3+/t12-/m0/s1
InChIKeyVQTKRNLAOLAHDP-PCAWENJQSA-N
XLogP3.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.62
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 (E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid?
The IUPAC name of (E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid (CID 23749496) is (E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for (E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for (E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid is CC(C)(/C=C/C(=O)O)[C@@H](O)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid?
The InChIKey is VQTKRNLAOLAHDP-PCAWENJQSA-N. The full InChI is InChI=1S/C13H14Br2O4/c1-13(2,4-3-10(16)17)12(19)8-5-7(14)6-9(15)11(8)18/h3-6,12,18-19H,1-2H3,(H,16,17)/b4-3+/t12-/m0/s1.
What are the key properties of (E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid?
(E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid has a molecular weight of 394.06 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 23749496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).