3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol

C13H16O3 — CID 10889484

IUPAC3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol
SMILES[2H]C([2H])(O)C(=C)CCC1OC(O)c2ccccc21
InChIInChI=1S/C13H16O3/c1-9(8-14)6-7-12-10-4-2-3-5-11(10)13(15)16-12/h2-5,12-15H,1,6-8H2/i8D2
InChIKeyUUZDTRKLGGYJOB-MGVXTIMCSA-N
MW222.28 g/mol
LogP2.08
Rot. Bonds4

About 3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol

3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol (PubChem CID 10889484) has the molecular formula C13H16O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol.

Molecular Properties

Compound Name3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol
PubChem CID10889484
Molecular FormulaC13H16O3
Molecular Weight222.28 g/mol
Exact Mass222.12
IUPAC Name3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol
SMILES[2H]C([2H])(O)C(=C)CCC1OC(O)c2ccccc21
InChIInChI=1S/C13H16O3/c1-9(8-14)6-7-12-10-4-2-3-5-11(10)13(15)16-12/h2-5,12-15H,1,6-8H2/i8D2
InChIKeyUUZDTRKLGGYJOB-MGVXTIMCSA-N
XLogP2.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol?
The IUPAC name of 3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol (CID 10889484) is 3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol.
What is the SMILES notation for 3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol?
The canonical SMILES for 3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol is [2H]C([2H])(O)C(=C)CCC1OC(O)c2ccccc21.
What is the InChIKey of 3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol?
The InChIKey is UUZDTRKLGGYJOB-MGVXTIMCSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(8-14)6-7-12-10-4-2-3-5-11(10)13(15)16-12/h2-5,12-15H,1,6-8H2/i8D2.
What are the key properties of 3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol?
3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol has a molecular weight of 222.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[dideuterio(hydroxy)methyl]but-3-enyl]-1,3-dihydro-2-benzofuran-1-ol is sourced from PubChem (CID 10889484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).