(4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one

C9H13IO2 — CID 131850482

IUPAC(4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
SMILESCC(C)(C)O[C@H]1C=C(I)C(=O)C1
InChIInChI=1S/C9H13IO2/c1-9(2,3)12-6-4-7(10)8(11)5-6/h4,6H,5H2,1-3H3/t6-/m0/s1
InChIKeyOZZHLGBYMUQJGU-LURJTMIESA-N
MW280.11 g/mol
LogP2.46
Rot. Bonds1

About (4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one

(4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one (PubChem CID 131850482) has the molecular formula C9H13IO2 and a molecular weight of 280.11 g/mol. Its IUPAC name is (4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
PubChem CID131850482
Molecular FormulaC9H13IO2
Molecular Weight280.11 g/mol
Exact Mass280.00
IUPAC Name(4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
SMILESCC(C)(C)O[C@H]1C=C(I)C(=O)C1
InChIInChI=1S/C9H13IO2/c1-9(2,3)12-6-4-7(10)8(11)5-6/h4,6H,5H2,1-3H3/t6-/m0/s1
InChIKeyOZZHLGBYMUQJGU-LURJTMIESA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 10708674
tert-butyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 129409153
methyl 3-methoxy-5-oxocyclopentene-1-carboxylate
CID 54438994
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
(1R,4aR,9aS)-5,8-dihydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 7285325
methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate
CID 11276916
ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate
CID 100946823
6-methoxy-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-pyran
CID 100931835
tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate
CID 146967305
[(2R,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-yl]methanol
CID 11736370
tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate
CID 117069471
tert-butyl (3R)-5-oxopyrrolidine-3-carboxylate
CID 124575955

Frequently Asked Questions

What is the IUPAC name of (4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The IUPAC name of (4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one (CID 131850482) is (4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one.
What is the SMILES notation for (4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The canonical SMILES for (4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one is CC(C)(C)O[C@H]1C=C(I)C(=O)C1.
What is the InChIKey of (4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The InChIKey is OZZHLGBYMUQJGU-LURJTMIESA-N. The full InChI is InChI=1S/C9H13IO2/c1-9(2,3)12-6-4-7(10)8(11)5-6/h4,6H,5H2,1-3H3/t6-/m0/s1.
What are the key properties of (4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
(4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one has a molecular weight of 280.11 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-iodo-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one is sourced from PubChem (CID 131850482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).