3-hydroxy-2-(iodomethylidene)-3-methylbutanal

C6H9IO2 — CID 73227550

IUPAC3-hydroxy-2-(iodomethylidene)-3-methylbutanal
SMILESCC(C)(O)C(C=O)=CI
InChIInChI=1S/C6H9IO2/c1-6(2,9)5(3-7)4-8/h3-4,9H,1-2H3
InChIKeyRCAQZRYLICTXTL-UHFFFAOYSA-N
MW240.04 g/mol
LogP1.28
Rot. Bonds2

About 3-hydroxy-2-(iodomethylidene)-3-methylbutanal

3-hydroxy-2-(iodomethylidene)-3-methylbutanal (PubChem CID 73227550) has the molecular formula C6H9IO2 and a molecular weight of 240.04 g/mol. Its IUPAC name is 3-hydroxy-2-(iodomethylidene)-3-methylbutanal.

Molecular Properties

Compound Name3-hydroxy-2-(iodomethylidene)-3-methylbutanal
PubChem CID73227550
Molecular FormulaC6H9IO2
Molecular Weight240.04 g/mol
Exact Mass239.96
IUPAC Name3-hydroxy-2-(iodomethylidene)-3-methylbutanal
SMILESCC(C)(O)C(C=O)=CI
InChIInChI=1S/C6H9IO2/c1-6(2,9)5(3-7)4-8/h3-4,9H,1-2H3
InChIKeyRCAQZRYLICTXTL-UHFFFAOYSA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.04
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(iodomethylidene)-3-methylbutanal?
The IUPAC name of 3-hydroxy-2-(iodomethylidene)-3-methylbutanal (CID 73227550) is 3-hydroxy-2-(iodomethylidene)-3-methylbutanal.
What is the SMILES notation for 3-hydroxy-2-(iodomethylidene)-3-methylbutanal?
The canonical SMILES for 3-hydroxy-2-(iodomethylidene)-3-methylbutanal is CC(C)(O)C(C=O)=CI.
What is the InChIKey of 3-hydroxy-2-(iodomethylidene)-3-methylbutanal?
The InChIKey is RCAQZRYLICTXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IO2/c1-6(2,9)5(3-7)4-8/h3-4,9H,1-2H3.
What are the key properties of 3-hydroxy-2-(iodomethylidene)-3-methylbutanal?
3-hydroxy-2-(iodomethylidene)-3-methylbutanal has a molecular weight of 240.04 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(iodomethylidene)-3-methylbutanal is sourced from PubChem (CID 73227550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).