(E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid

C12H13FO4 — CID 23807577

IUPAC(E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid
SMILESC[C@H](/C=C/C(=O)O)[C@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C12H13FO4/c1-7(2-5-11(15)16)12(17)8-3-4-10(14)9(13)6-8/h2-7,12,14,17H,1H3,(H,15,16)/b5-2+/t7-,12+/m1/s1
InChIKeyUGFJPHBWNXAQGZ-USQKJFKDSA-N
MW240.23 g/mol
LogP1.84
Rot. Bonds4

About (E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid

(E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid (PubChem CID 23807577) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is (E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid
PubChem CID23807577
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name(E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid
SMILESC[C@H](/C=C/C(=O)O)[C@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C12H13FO4/c1-7(2-5-11(15)16)12(17)8-3-4-10(14)9(13)6-8/h2-7,12,14,17H,1H3,(H,15,16)/b5-2+/t7-,12+/m1/s1
InChIKeyUGFJPHBWNXAQGZ-USQKJFKDSA-N
XLogP1.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.84
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,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid?
The IUPAC name of (E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid (CID 23807577) is (E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid.
What is the SMILES notation for (E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid?
The canonical SMILES for (E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid is C[C@H](/C=C/C(=O)O)[C@H](O)c1ccc(O)c(F)c1.
What is the InChIKey of (E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid?
The InChIKey is UGFJPHBWNXAQGZ-USQKJFKDSA-N. The full InChI is InChI=1S/C12H13FO4/c1-7(2-5-11(15)16)12(17)8-3-4-10(14)9(13)6-8/h2-7,12,14,17H,1H3,(H,15,16)/b5-2+/t7-,12+/m1/s1.
What are the key properties of (E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid?
(E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid has a molecular weight of 240.23 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid is sourced from PubChem (CID 23807577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).