(5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one

C8H11IO2 — CID 69120131

IUPAC(5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one
SMILESCC1C(=O)OC/C(=C/I)C1C
InChIInChI=1S/C8H11IO2/c1-5-6(2)8(10)11-4-7(5)3-9/h3,5-6H,4H2,1-2H3/b7-3-
InChIKeyHCLIRHQQUUHEAX-CLTKARDFSA-N
MW266.08 g/mol
LogP2.13
Rot. Bonds

About (5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one

(5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one (PubChem CID 69120131) has the molecular formula C8H11IO2 and a molecular weight of 266.08 g/mol. Its IUPAC name is (5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one.

Molecular Properties

Compound Name(5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one
PubChem CID69120131
Molecular FormulaC8H11IO2
Molecular Weight266.08 g/mol
Exact Mass265.98
IUPAC Name(5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one
SMILESCC1C(=O)OC/C(=C/I)C1C
InChIInChI=1S/C8H11IO2/c1-5-6(2)8(10)11-4-7(5)3-9/h3,5-6H,4H2,1-2H3/b7-3-
InChIKeyHCLIRHQQUUHEAX-CLTKARDFSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one?
The IUPAC name of (5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one (CID 69120131) is (5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one.
What is the SMILES notation for (5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one?
The canonical SMILES for (5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one is CC1C(=O)OC/C(=C/I)C1C.
What is the InChIKey of (5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one?
The InChIKey is HCLIRHQQUUHEAX-CLTKARDFSA-N. The full InChI is InChI=1S/C8H11IO2/c1-5-6(2)8(10)11-4-7(5)3-9/h3,5-6H,4H2,1-2H3/b7-3-.
What are the key properties of (5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one?
(5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one has a molecular weight of 266.08 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one is sourced from PubChem (CID 69120131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).