(E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol

C9H18O2 — CID 10654588

IUPAC(E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol
SMILES[2H]C([2H])([2H])C(O)(/C=C/C(C)(C)OC)C([2H])([2H])[2H]
InChIInChI=1S/C9H18O2/c1-8(2,10)6-7-9(3,4)11-5/h6-7,10H,1-5H3/b7-6+/i1D3,2D3
InChIKeyUWCIWHCLZBPPAU-YEQHJJEESA-N
MW164.28 g/mol
LogP1.74
Rot. Bonds5

About (E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol

(E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol (PubChem CID 10654588) has the molecular formula C9H18O2 and a molecular weight of 164.28 g/mol. Its IUPAC name is (E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol.

Molecular Properties

Compound Name(E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol
PubChem CID10654588
Molecular FormulaC9H18O2
Molecular Weight164.28 g/mol
Exact Mass164.17
IUPAC Name(E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol
SMILES[2H]C([2H])([2H])C(O)(/C=C/C(C)(C)OC)C([2H])([2H])[2H]
InChIInChI=1S/C9H18O2/c1-8(2,10)6-7-9(3,4)11-5/h6-7,10H,1-5H3/b7-6+/i1D3,2D3
InChIKeyUWCIWHCLZBPPAU-YEQHJJEESA-N
XLogP1.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol?
The IUPAC name of (E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol (CID 10654588) is (E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol.
What is the SMILES notation for (E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol?
The canonical SMILES for (E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol is [2H]C([2H])([2H])C(O)(/C=C/C(C)(C)OC)C([2H])([2H])[2H].
What is the InChIKey of (E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol?
The InChIKey is UWCIWHCLZBPPAU-YEQHJJEESA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2,10)6-7-9(3,4)11-5/h6-7,10H,1-5H3/b7-6+/i1D3,2D3.
What are the key properties of (E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol?
(E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol has a molecular weight of 164.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trideuterio-5-methoxy-5-methyl-2-(trideuteriomethyl)hex-3-en-2-ol is sourced from PubChem (CID 10654588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).