5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid

C12H13IO4 — CID 54561414

IUPAC5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid
SMILESCC(O)(CC=CC(=O)O)Oc1ccc(I)cc1
InChIInChI=1S/C12H13IO4/c1-12(16,8-2-3-11(14)15)17-10-6-4-9(13)5-7-10/h2-7,16H,8H2,1H3,(H,14,15)
InChIKeyZQUSLWHYZHDHDO-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.41
Rot. Bonds5

About 5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid

5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid (PubChem CID 54561414) has the molecular formula C12H13IO4 and a molecular weight of 348.14 g/mol. Its IUPAC name is 5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid.

Molecular Properties

Compound Name5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid
PubChem CID54561414
Molecular FormulaC12H13IO4
Molecular Weight348.14 g/mol
Exact Mass347.99
IUPAC Name5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid
SMILESCC(O)(CC=CC(=O)O)Oc1ccc(I)cc1
InChIInChI=1S/C12H13IO4/c1-12(16,8-2-3-11(14)15)17-10-6-4-9(13)5-7-10/h2-7,16H,8H2,1H3,(H,14,15)
InChIKeyZQUSLWHYZHDHDO-UHFFFAOYSA-N
XLogP2.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-5,6,6-trimethylhept-2-enoic acid
CID 86133569
3-(4-bromophenoxy)-3-hydroxybutanoic acid
CID 22751463
5-hydroxy-2-methyl-5-phenoxyhex-2-enoic acid
CID 67440069
ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate
CID 132524640
(E)-3-[4-(4-iodophenoxy)phenyl]prop-2-enoic acid
CID 43327337
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid
CID 54165322
2-phenoxypent-4-en-2-ol;sulfuric acid
CID 70623007
acetic acid;1-tert-butyl-4-iodobenzene
CID 172850232
(E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid
CID 144989112
4-(4-iodophenoxy)-3-methylbut-2-enoic acid
CID 77005580
1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
CID 60626826

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid?
The IUPAC name of 5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid (CID 54561414) is 5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid.
What is the SMILES notation for 5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid?
The canonical SMILES for 5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid is CC(O)(CC=CC(=O)O)Oc1ccc(I)cc1.
What is the InChIKey of 5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid?
The InChIKey is ZQUSLWHYZHDHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO4/c1-12(16,8-2-3-11(14)15)17-10-6-4-9(13)5-7-10/h2-7,16H,8H2,1H3,(H,14,15).
What are the key properties of 5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid?
5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid has a molecular weight of 348.14 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid is sourced from PubChem (CID 54561414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).