methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate

C13H13IO3 — CID 144688817

IUPACmethyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(O)cc1I
InChIInChI=1S/C13H13IO3/c1-3-4-9(7-13(16)17-2)11-6-5-10(15)8-12(11)14/h5-6,8-9,15H,7H2,1-2H3
InChIKeyBBSDKWFKXDBYBB-UHFFFAOYSA-N
MW344.15 g/mol
LogP2.67
Rot. Bonds3

About methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate

methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate (PubChem CID 144688817) has the molecular formula C13H13IO3 and a molecular weight of 344.15 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate
PubChem CID144688817
Molecular FormulaC13H13IO3
Molecular Weight344.15 g/mol
Exact Mass343.99
IUPAC Namemethyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(O)cc1I
InChIInChI=1S/C13H13IO3/c1-3-4-9(7-13(16)17-2)11-6-5-10(15)8-12(11)14/h5-6,8-9,15H,7H2,1-2H3
InChIKeyBBSDKWFKXDBYBB-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate?
The IUPAC name of methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate (CID 144688817) is methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate.
What is the SMILES notation for methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate?
The canonical SMILES for methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(O)cc1I.
What is the InChIKey of methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate?
The InChIKey is BBSDKWFKXDBYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO3/c1-3-4-9(7-13(16)17-2)11-6-5-10(15)8-12(11)14/h5-6,8-9,15H,7H2,1-2H3.
What are the key properties of methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate?
methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate has a molecular weight of 344.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate is sourced from PubChem (CID 144688817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).