2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde

C15H20O2 — CID 54438222

IUPAC2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde
SMILES[2H]C1([2H])CC(c2ccc(OCC)cc2)CC([2H])([2H])C1C=O
InChIInChI=1S/C15H20O2/c1-2-17-15-9-7-14(8-10-15)13-5-3-12(11-16)4-6-13/h7-13H,2-6H2,1H3/i3D2,4D2
InChIKeyWMFPGIKXCOAZHX-KHORGVISSA-N
MW236.35 g/mol
LogP3.56
Rot. Bonds4

About 2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde

2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde (PubChem CID 54438222) has the molecular formula C15H20O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde
PubChem CID54438222
Molecular FormulaC15H20O2
Molecular Weight236.35 g/mol
Exact Mass236.17
IUPAC Name2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde
SMILES[2H]C1([2H])CC(c2ccc(OCC)cc2)CC([2H])([2H])C1C=O
InChIInChI=1S/C15H20O2/c1-2-17-15-9-7-14(8-10-15)13-5-3-12(11-16)4-6-13/h7-13H,2-6H2,1H3/i3D2,4D2
InChIKeyWMFPGIKXCOAZHX-KHORGVISSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde (CID 54438222) is 2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde is [2H]C1([2H])CC(c2ccc(OCC)cc2)CC([2H])([2H])C1C=O.
What is the InChIKey of 2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde?
The InChIKey is WMFPGIKXCOAZHX-KHORGVISSA-N. The full InChI is InChI=1S/C15H20O2/c1-2-17-15-9-7-14(8-10-15)13-5-3-12(11-16)4-6-13/h7-13H,2-6H2,1H3/i3D2,4D2.
What are the key properties of 2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde?
2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde has a molecular weight of 236.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetradeuterio-4-(4-ethoxyphenyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 54438222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).