7-iodohept-1-en-3-one

C7H11IO — CID 10444190

IUPAC7-iodohept-1-en-3-one
SMILESC=CC(=O)CCCCI
InChIInChI=1S/C7H11IO/c1-2-7(9)5-3-4-6-8/h2H,1,3-6H2
InChIKeyLIKBEWMNPFPSOL-UHFFFAOYSA-N
MW238.07 g/mol
LogP2.35
Rot. Bonds5

About 7-iodohept-1-en-3-one

7-iodohept-1-en-3-one (PubChem CID 10444190) has the molecular formula C7H11IO and a molecular weight of 238.07 g/mol. Its IUPAC name is 7-iodohept-1-en-3-one.

Molecular Properties

Compound Name7-iodohept-1-en-3-one
PubChem CID10444190
Molecular FormulaC7H11IO
Molecular Weight238.07 g/mol
Exact Mass237.99
IUPAC Name7-iodohept-1-en-3-one
SMILESC=CC(=O)CCCCI
InChIInChI=1S/C7H11IO/c1-2-7(9)5-3-4-6-8/h2H,1,3-6H2
InChIKeyLIKBEWMNPFPSOL-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.07
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-iodohept-1-en-3-one?
The IUPAC name of 7-iodohept-1-en-3-one (CID 10444190) is 7-iodohept-1-en-3-one.
What is the SMILES notation for 7-iodohept-1-en-3-one?
The canonical SMILES for 7-iodohept-1-en-3-one is C=CC(=O)CCCCI.
What is the InChIKey of 7-iodohept-1-en-3-one?
The InChIKey is LIKBEWMNPFPSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IO/c1-2-7(9)5-3-4-6-8/h2H,1,3-6H2.
What are the key properties of 7-iodohept-1-en-3-one?
7-iodohept-1-en-3-one has a molecular weight of 238.07 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodohept-1-en-3-one is sourced from PubChem (CID 10444190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).