4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol

C9H16INO2 — CID 59971188

IUPAC4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol
SMILES[14CH3]N1CCC(C(O)/C=C/I)C(O)C1
InChIInChI=1S/C9H16INO2/c1-11-5-3-7(9(13)6-11)8(12)2-4-10/h2,4,7-9,12-13H,3,5-6H2,1H3/b4-2+/i1+2
InChIKeyPWNCIIFNVVDCCT-MTXRDVFOSA-N
MW299.13 g/mol
LogP0.61
Rot. Bonds2

About 4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol

4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol (PubChem CID 59971188) has the molecular formula C9H16INO2 and a molecular weight of 299.13 g/mol. Its IUPAC name is 4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol.

Molecular Properties

Compound Name4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol
PubChem CID59971188
Molecular FormulaC9H16INO2
Molecular Weight299.13 g/mol
Exact Mass299.03
IUPAC Name4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol
SMILES[14CH3]N1CCC(C(O)/C=C/I)C(O)C1
InChIInChI=1S/C9H16INO2/c1-11-5-3-7(9(13)6-11)8(12)2-4-10/h2,4,7-9,12-13H,3,5-6H2,1H3/b4-2+/i1+2
InChIKeyPWNCIIFNVVDCCT-MTXRDVFOSA-N
XLogP0.61
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate
CID 15852988
4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-methylpiperidin-3-ol
CID 20696713
actinium;4-[(E)-3-iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-ol
CID 20696745
actinium;4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-ol
CID 20696747
[4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-yl] acetate
CID 59033116
[(E)-1-(3-hydroxy-1-(114C)methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate
CID 59033117
actinium;4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-ol
CID 59971185
actinium;4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol
CID 59971187
actinium;4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-ol
CID 59971189
actinium;4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol
CID 59971192
actinium;4-[[(E)-3-(123I)iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-ol
CID 59971193
1-(1-Methyl-3-propoxypiperidin-4-yl)-3-tributylstannylprop-2-en-1-ol
CID 70001552

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol?
The IUPAC name of 4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol (CID 59971188) is 4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol.
What is the SMILES notation for 4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol?
The canonical SMILES for 4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol is [14CH3]N1CCC(C(O)/C=C/I)C(O)C1.
What is the InChIKey of 4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol?
The InChIKey is PWNCIIFNVVDCCT-MTXRDVFOSA-N. The full InChI is InChI=1S/C9H16INO2/c1-11-5-3-7(9(13)6-11)8(12)2-4-10/h2,4,7-9,12-13H,3,5-6H2,1H3/b4-2+/i1+2.
What are the key properties of 4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol?
4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol has a molecular weight of 299.13 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol is sourced from PubChem (CID 59971188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).