3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal

C11H13IO3 — CID 15941478

IUPAC3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal
SMILESC/C(=C/I)C[C@H]1C=C(CCC=O)C(=O)O1
InChIInChI=1S/C11H13IO3/c1-8(7-12)5-10-6-9(3-2-4-13)11(14)15-10/h4,6-7,10H,2-3,5H2,1H3/b8-7-/t10-/m0/s1
InChIKeyVHXBJPZEZYTQGR-DMEOUFDRSA-N
MW320.13 g/mol
LogP2.55
Rot. Bonds5

About 3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal

3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal (PubChem CID 15941478) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is 3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal.

Molecular Properties

Compound Name3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal
PubChem CID15941478
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Name3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal
SMILESC/C(=C/I)C[C@H]1C=C(CCC=O)C(=O)O1
InChIInChI=1S/C11H13IO3/c1-8(7-12)5-10-6-9(3-2-4-13)11(14)15-10/h4,6-7,10H,2-3,5H2,1H3/b8-7-/t10-/m0/s1
InChIKeyVHXBJPZEZYTQGR-DMEOUFDRSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal?
The IUPAC name of 3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal (CID 15941478) is 3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal.
What is the SMILES notation for 3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal?
The canonical SMILES for 3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal is C/C(=C/I)C[C@H]1C=C(CCC=O)C(=O)O1.
What is the InChIKey of 3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal?
The InChIKey is VHXBJPZEZYTQGR-DMEOUFDRSA-N. The full InChI is InChI=1S/C11H13IO3/c1-8(7-12)5-10-6-9(3-2-4-13)11(14)15-10/h4,6-7,10H,2-3,5H2,1H3/b8-7-/t10-/m0/s1.
What are the key properties of 3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal?
3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal has a molecular weight of 320.13 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]propanal is sourced from PubChem (CID 15941478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).