5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one

C9H13IO — CID 163840809

IUPAC5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one
SMILESC=CC1CC(C)C(=O)I=C1C
InChIInChI=1S/C9H13IO/c1-4-8-5-6(2)9(11)10-7(8)3/h4,6,8H,1,5H2,2-3H3
InChIKeyOLUVAQSVYKVAAG-UHFFFAOYSA-N
MW264.11 g/mol
LogP2.52
Rot. Bonds1

About 5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one

5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one (PubChem CID 163840809) has the molecular formula C9H13IO and a molecular weight of 264.11 g/mol. Its IUPAC name is 5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one.

Molecular Properties

Compound Name5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one
PubChem CID163840809
Molecular FormulaC9H13IO
Molecular Weight264.11 g/mol
Exact Mass264.00
IUPAC Name5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one
SMILESC=CC1CC(C)C(=O)I=C1C
InChIInChI=1S/C9H13IO/c1-4-8-5-6(2)9(11)10-7(8)3/h4,6,8H,1,5H2,2-3H3
InChIKeyOLUVAQSVYKVAAG-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one?
The IUPAC name of 5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one (CID 163840809) is 5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one.
What is the SMILES notation for 5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one?
The canonical SMILES for 5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one is C=CC1CC(C)C(=O)I=C1C.
What is the InChIKey of 5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one?
The InChIKey is OLUVAQSVYKVAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IO/c1-4-8-5-6(2)9(11)10-7(8)3/h4,6,8H,1,5H2,2-3H3.
What are the key properties of 5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one?
5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one has a molecular weight of 264.11 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3,6-dimethyl-1λ3-iodacyclohex-6-en-2-one is sourced from PubChem (CID 163840809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).