5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one

C10H15IO2 — CID 11507606

IUPAC5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CCC(C(C)(O)CI)CC1=O
InChIInChI=1S/C10H15IO2/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,13H,4-6H2,1-2H3
InChIKeyGRRZELVNGSTZIW-UHFFFAOYSA-N
MW294.13 g/mol
LogP2.10
Rot. Bonds2

About 5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one

5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 11507606) has the molecular formula C10H15IO2 and a molecular weight of 294.13 g/mol. Its IUPAC name is 5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID11507606
Molecular FormulaC10H15IO2
Molecular Weight294.13 g/mol
Exact Mass294.01
IUPAC Name5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CCC(C(C)(O)CI)CC1=O
InChIInChI=1S/C10H15IO2/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,13H,4-6H2,1-2H3
InChIKeyGRRZELVNGSTZIW-UHFFFAOYSA-N
XLogP2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one (CID 11507606) is 5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one is CC1=CCC(C(C)(O)CI)CC1=O.
What is the InChIKey of 5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is GRRZELVNGSTZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IO2/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,13H,4-6H2,1-2H3.
What are the key properties of 5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one?
5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 294.13 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-1-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11507606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).