(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid

C13H14Br2O4 — CID 23778566

IUPAC(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid
SMILESO=C(O)/C=C/CCC[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H14Br2O4/c14-8-6-9(13(19)10(15)7-8)11(16)4-2-1-3-5-12(17)18/h3,5-7,11,16,19H,1-2,4H2,(H,17,18)/b5-3+/t11-/m0/s1
InChIKeyDFBRQGILETUUNI-TZNOJPMFSA-N
MW394.06 g/mol
LogP3.76
Rot. Bonds6

About (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid

(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid (PubChem CID 23778566) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid.

Molecular Properties

Compound Name(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid
PubChem CID23778566
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Name(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid
SMILESO=C(O)/C=C/CCC[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H14Br2O4/c14-8-6-9(13(19)10(15)7-8)11(16)4-2-1-3-5-12(17)18/h3,5-7,11,16,19H,1-2,4H2,(H,17,18)/b5-3+/t11-/m0/s1
InChIKeyDFBRQGILETUUNI-TZNOJPMFSA-N
XLogP3.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dibromo-6-(hydroxymethyl)phenol
CID 637558
Fumaryl monodibromoaspirin
CID 6438567
Propenoic acid, 3-(5-bromo-2-hydroxyphenyl)-
CID 42181249
4-Bromo-2-(1-hydroxypropyl)phenol
CID 16769801
bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate
CID 66595332
3,5-Dibromo-2-hydroxycinnamaldehyde
CID 86259125
2,4-Dibromo-6-prop-2-enylphenol
CID 13061843
Ethyl 3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate
CID 90712555
(e)-3-(3,5-Dibromo-2,4-dihydroxyphenyl) acrylic acid ethyl ester
CID 102276715
a-Ethyl-5-bromo-2-hydroxycinnamaldehyde
CID 129786521
6-(3,5-Dibromo-2-hydroxyphenyl)-6-oxo-1-hexanoic acid
CID 129863920
3,5-Dibromosalicyl alcohol hemihydrate
CID 139071088

Frequently Asked Questions

What is the IUPAC name of (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid?
The IUPAC name of (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid (CID 23778566) is (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid.
What is the SMILES notation for (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid?
The canonical SMILES for (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid is O=C(O)/C=C/CCC[C@H](O)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid?
The InChIKey is DFBRQGILETUUNI-TZNOJPMFSA-N. The full InChI is InChI=1S/C13H14Br2O4/c14-8-6-9(13(19)10(15)7-8)11(16)4-2-1-3-5-12(17)18/h3,5-7,11,16,19H,1-2,4H2,(H,17,18)/b5-3+/t11-/m0/s1.
What are the key properties of (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid?
(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid has a molecular weight of 394.06 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid is sourced from PubChem (CID 23778566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).