3-methyl-1λ3-iodacyclohexen-3-ol

C6H11IO — CID 176718678

IUPAC3-methyl-1λ3-iodacyclohexen-3-ol
SMILESCC1(O)C=ICCC1
InChIInChI=1S/C6H11IO/c1-6(8)3-2-4-7-5-6/h5,8H,2-4H2,1H3
InChIKeyXAGPPVVNDBDITI-UHFFFAOYSA-N
MW226.06 g/mol
LogP1.30
Rot. Bonds

About 3-methyl-1λ3-iodacyclohexen-3-ol

3-methyl-1λ3-iodacyclohexen-3-ol (PubChem CID 176718678) has the molecular formula C6H11IO and a molecular weight of 226.06 g/mol. Its IUPAC name is 3-methyl-1λ3-iodacyclohexen-3-ol.

Molecular Properties

Compound Name3-methyl-1λ3-iodacyclohexen-3-ol
PubChem CID176718678
Molecular FormulaC6H11IO
Molecular Weight226.06 g/mol
Exact Mass225.99
IUPAC Name3-methyl-1λ3-iodacyclohexen-3-ol
SMILESCC1(O)C=ICCC1
InChIInChI=1S/C6H11IO/c1-6(8)3-2-4-7-5-6/h5,8H,2-4H2,1H3
InChIKeyXAGPPVVNDBDITI-UHFFFAOYSA-N
XLogP1.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.06
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 3-methyl-1λ3-iodacyclohexen-3-ol?
The IUPAC name of 3-methyl-1λ3-iodacyclohexen-3-ol (CID 176718678) is 3-methyl-1λ3-iodacyclohexen-3-ol.
What is the SMILES notation for 3-methyl-1λ3-iodacyclohexen-3-ol?
The canonical SMILES for 3-methyl-1λ3-iodacyclohexen-3-ol is CC1(O)C=ICCC1.
What is the InChIKey of 3-methyl-1λ3-iodacyclohexen-3-ol?
The InChIKey is XAGPPVVNDBDITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO/c1-6(8)3-2-4-7-5-6/h5,8H,2-4H2,1H3.
What are the key properties of 3-methyl-1λ3-iodacyclohexen-3-ol?
3-methyl-1λ3-iodacyclohexen-3-ol has a molecular weight of 226.06 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1λ3-iodacyclohexen-3-ol is sourced from PubChem (CID 176718678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).