1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol

C7H12O — CID 141475709

IUPAC1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol
SMILES[2H]C1=C([2H])C([2H])(O)C([2H])(C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h3,5-8H,2,4H2,1H3/i2D2,3D,4D2,5D,6D,7D
InChIKeyIEALXHQYEVTYMO-INXCXMEYSA-N
MW120.22 g/mol
LogP1.33
Rot. Bonds

About 1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol

1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol (PubChem CID 141475709) has the molecular formula C7H12O and a molecular weight of 120.22 g/mol. Its IUPAC name is 1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol
PubChem CID141475709
Molecular FormulaC7H12O
Molecular Weight120.22 g/mol
Exact Mass120.14
IUPAC Name1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol
SMILES[2H]C1=C([2H])C([2H])(O)C([2H])(C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h3,5-8H,2,4H2,1H3/i2D2,3D,4D2,5D,6D,7D
InChIKeyIEALXHQYEVTYMO-INXCXMEYSA-N
XLogP1.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol?
The IUPAC name of 1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol (CID 141475709) is 1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol.
What is the SMILES notation for 1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol?
The canonical SMILES for 1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol is [2H]C1=C([2H])C([2H])(O)C([2H])(C)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol?
The InChIKey is IEALXHQYEVTYMO-INXCXMEYSA-N. The full InChI is InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h3,5-8H,2,4H2,1H3/i2D2,3D,4D2,5D,6D,7D.
What are the key properties of 1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol?
1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol has a molecular weight of 120.22 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4,5,5,6-octadeuterio-6-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 141475709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).