4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one

C9H13IO — CID 15045930

IUPAC4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one
SMILESCC1=CC(CCCI)CC1=O
InChIInChI=1S/C9H13IO/c1-7-5-8(3-2-4-10)6-9(7)11/h5,8H,2-4,6H2,1H3
InChIKeyMTKLDMQYNBZQNJ-UHFFFAOYSA-N
MW264.11 g/mol
LogP2.74
Rot. Bonds3

About 4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one

4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one (PubChem CID 15045930) has the molecular formula C9H13IO and a molecular weight of 264.11 g/mol. Its IUPAC name is 4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one
PubChem CID15045930
Molecular FormulaC9H13IO
Molecular Weight264.11 g/mol
Exact Mass264.00
IUPAC Name4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one
SMILESCC1=CC(CCCI)CC1=O
InChIInChI=1S/C9H13IO/c1-7-5-8(3-2-4-10)6-9(7)11/h5,8H,2-4,6H2,1H3
InChIKeyMTKLDMQYNBZQNJ-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one?
The IUPAC name of 4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one (CID 15045930) is 4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one is CC1=CC(CCCI)CC1=O.
What is the InChIKey of 4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one?
The InChIKey is MTKLDMQYNBZQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IO/c1-7-5-8(3-2-4-10)6-9(7)11/h5,8H,2-4,6H2,1H3.
What are the key properties of 4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one?
4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one has a molecular weight of 264.11 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodopropyl)-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 15045930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).