(3-iodo-2-oxocyclohex-3-en-1-yl) acetate

C8H9IO3 — CID 139249225

IUPAC(3-iodo-2-oxocyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CCC=C(I)C1=O
InChIInChI=1S/C8H9IO3/c1-5(10)12-7-4-2-3-6(9)8(7)11/h3,7H,2,4H2,1H3
InChIKeyNSFHCXWDGMPCNB-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.60
Rot. Bonds1

About (3-iodo-2-oxocyclohex-3-en-1-yl) acetate

(3-iodo-2-oxocyclohex-3-en-1-yl) acetate (PubChem CID 139249225) has the molecular formula C8H9IO3 and a molecular weight of 280.06 g/mol. Its IUPAC name is (3-iodo-2-oxocyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(3-iodo-2-oxocyclohex-3-en-1-yl) acetate
PubChem CID139249225
Molecular FormulaC8H9IO3
Molecular Weight280.06 g/mol
Exact Mass279.96
IUPAC Name(3-iodo-2-oxocyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CCC=C(I)C1=O
InChIInChI=1S/C8H9IO3/c1-5(10)12-7-4-2-3-6(9)8(7)11/h3,7H,2,4H2,1H3
InChIKeyNSFHCXWDGMPCNB-UHFFFAOYSA-N
XLogP1.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Acetic acid 2-oxo-cyclohex-3-enyl ester
CID 11389500
[(Z)-5-iodo-6-oxodec-4-enyl] acetate
CID 102084947
(3-Methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 11542843
6-Ethoxycyclohex-2-en-1-one
CID 139985487
[(1R)-2-oxocyclohex-3-en-1-yl] acetate
CID 29929889
(1S)-2-Oxocyclohex-3-en-1-yl acetate
CID 29929891

Frequently Asked Questions

What is the IUPAC name of (3-iodo-2-oxocyclohex-3-en-1-yl) acetate?
The IUPAC name of (3-iodo-2-oxocyclohex-3-en-1-yl) acetate (CID 139249225) is (3-iodo-2-oxocyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (3-iodo-2-oxocyclohex-3-en-1-yl) acetate?
The canonical SMILES for (3-iodo-2-oxocyclohex-3-en-1-yl) acetate is CC(=O)OC1CCC=C(I)C1=O.
What is the InChIKey of (3-iodo-2-oxocyclohex-3-en-1-yl) acetate?
The InChIKey is NSFHCXWDGMPCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO3/c1-5(10)12-7-4-2-3-6(9)8(7)11/h3,7H,2,4H2,1H3.
What are the key properties of (3-iodo-2-oxocyclohex-3-en-1-yl) acetate?
(3-iodo-2-oxocyclohex-3-en-1-yl) acetate has a molecular weight of 280.06 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-2-oxocyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 139249225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).