6-iodo-3-methylcyclohexene-1,4-diol

C7H11IO2 — CID 163531608

IUPAC6-iodo-3-methylcyclohexene-1,4-diol
SMILESCC1C=C(O)C(I)CC1O
InChIInChI=1S/C7H11IO2/c1-4-2-7(10)5(8)3-6(4)9/h2,4-6,9-10H,3H2,1H3
InChIKeyDTMDDVRFGXSDCU-UHFFFAOYSA-N
MW254.07 g/mol
LogP1.63
Rot. Bonds

About 6-iodo-3-methylcyclohexene-1,4-diol

6-iodo-3-methylcyclohexene-1,4-diol (PubChem CID 163531608) has the molecular formula C7H11IO2 and a molecular weight of 254.07 g/mol. Its IUPAC name is 6-iodo-3-methylcyclohexene-1,4-diol.

Molecular Properties

Compound Name6-iodo-3-methylcyclohexene-1,4-diol
PubChem CID163531608
Molecular FormulaC7H11IO2
Molecular Weight254.07 g/mol
Exact Mass253.98
IUPAC Name6-iodo-3-methylcyclohexene-1,4-diol
SMILESCC1C=C(O)C(I)CC1O
InChIInChI=1S/C7H11IO2/c1-4-2-7(10)5(8)3-6(4)9/h2,4-6,9-10H,3H2,1H3
InChIKeyDTMDDVRFGXSDCU-UHFFFAOYSA-N
XLogP1.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.07
LogP ≤ 51.63
H-Bond Donors ≤ 52
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 6-iodo-3-methylcyclohexene-1,4-diol?
The IUPAC name of 6-iodo-3-methylcyclohexene-1,4-diol (CID 163531608) is 6-iodo-3-methylcyclohexene-1,4-diol.
What is the SMILES notation for 6-iodo-3-methylcyclohexene-1,4-diol?
The canonical SMILES for 6-iodo-3-methylcyclohexene-1,4-diol is CC1C=C(O)C(I)CC1O.
What is the InChIKey of 6-iodo-3-methylcyclohexene-1,4-diol?
The InChIKey is DTMDDVRFGXSDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IO2/c1-4-2-7(10)5(8)3-6(4)9/h2,4-6,9-10H,3H2,1H3.
What are the key properties of 6-iodo-3-methylcyclohexene-1,4-diol?
6-iodo-3-methylcyclohexene-1,4-diol has a molecular weight of 254.07 g/mol, XLogP of 1.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-methylcyclohexene-1,4-diol is sourced from PubChem (CID 163531608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).