3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid

C10H11IO5 — CID 89099387

IUPAC3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid
SMILESO=C(O)CC(O)c1ccc(O)c(OCI)c1
InChIInChI=1S/C10H11IO5/c11-5-16-9-3-6(1-2-7(9)12)8(13)4-10(14)15/h1-3,8,12-13H,4-5H2,(H,14,15)
InChIKeyIOHJNRFPOFPREF-UHFFFAOYSA-N
MW338.10 g/mol
LogP1.67
Rot. Bonds5

About 3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid

3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid (PubChem CID 89099387) has the molecular formula C10H11IO5 and a molecular weight of 338.10 g/mol. Its IUPAC name is 3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid
PubChem CID89099387
Molecular FormulaC10H11IO5
Molecular Weight338.10 g/mol
Exact Mass337.97
IUPAC Name3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid
SMILESO=C(O)CC(O)c1ccc(O)c(OCI)c1
InChIInChI=1S/C10H11IO5/c11-5-16-9-3-6(1-2-7(9)12)8(13)4-10(14)15/h1-3,8,12-13H,4-5H2,(H,14,15)
InChIKeyIOHJNRFPOFPREF-UHFFFAOYSA-N
XLogP1.67
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.10
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid
CID 117463513
4-(2-amino-1-hydroxyethyl)-2-butoxyphenol
CID 54428460
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 157313463
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342
(3R)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 89304540
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
3-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 82366719
4-[(1R)-2-amino-1-hydroxyethyl]-2-(1-hydroxyethoxy)phenol
CID 70003904
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid?
The IUPAC name of 3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid (CID 89099387) is 3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid is O=C(O)CC(O)c1ccc(O)c(OCI)c1.
What is the InChIKey of 3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid?
The InChIKey is IOHJNRFPOFPREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO5/c11-5-16-9-3-6(1-2-7(9)12)8(13)4-10(14)15/h1-3,8,12-13H,4-5H2,(H,14,15).
What are the key properties of 3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid?
3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid has a molecular weight of 338.10 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid is sourced from PubChem (CID 89099387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).