(E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol

C13H26O3 — CID 10444005

IUPAC(E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol
SMILES[2H]C([2H])([2H])CCCCC(O)/C=C/C(OCC)OCC
InChIInChI=1S/C13H26O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h10-14H,4-9H2,1-3H3/b11-10+/i1D3
InChIKeyMHUXURLVOJXADV-NDRYQWFXSA-N
MW233.37 g/mol
LogP2.88
Rot. Bonds11

About (E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol

(E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol (PubChem CID 10444005) has the molecular formula C13H26O3 and a molecular weight of 233.37 g/mol. Its IUPAC name is (E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol.

Molecular Properties

Compound Name(E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol
PubChem CID10444005
Molecular FormulaC13H26O3
Molecular Weight233.37 g/mol
Exact Mass233.21
IUPAC Name(E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol
SMILES[2H]C([2H])([2H])CCCCC(O)/C=C/C(OCC)OCC
InChIInChI=1S/C13H26O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h10-14H,4-9H2,1-3H3/b11-10+/i1D3
InChIKeyMHUXURLVOJXADV-NDRYQWFXSA-N
XLogP2.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol?
The IUPAC name of (E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol (CID 10444005) is (E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol.
What is the SMILES notation for (E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol?
The canonical SMILES for (E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol is [2H]C([2H])([2H])CCCCC(O)/C=C/C(OCC)OCC.
What is the InChIKey of (E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol?
The InChIKey is MHUXURLVOJXADV-NDRYQWFXSA-N. The full InChI is InChI=1S/C13H26O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h10-14H,4-9H2,1-3H3/b11-10+/i1D3.
What are the key properties of (E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol?
(E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol has a molecular weight of 233.37 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9,9,9-trideuterio-1,1-diethoxynon-2-en-4-ol is sourced from PubChem (CID 10444005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).