2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione

C19H30O5 — CID 72943901

IUPAC2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione
SMILES[2H]C([2H])(CCO)CCCCCCCC1=C(C([2H])([2H])[2H])C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3/i1D3,9D2
InChIKeyJGPMMRGNQUBGND-UFFRDWFDSA-N
MW343.47 g/mol
LogP3.46
Rot. Bonds13

About 2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione

2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 72943901) has the molecular formula C19H30O5 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID72943901
Molecular FormulaC19H30O5
Molecular Weight343.47 g/mol
Exact Mass343.24
IUPAC Name2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione
SMILES[2H]C([2H])(CCO)CCCCCCCC1=C(C([2H])([2H])[2H])C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3/i1D3,9D2
InChIKeyJGPMMRGNQUBGND-UFFRDWFDSA-N
XLogP3.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione (CID 72943901) is 2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione is [2H]C([2H])(CCO)CCCCCCCC1=C(C([2H])([2H])[2H])C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JGPMMRGNQUBGND-UFFRDWFDSA-N. The full InChI is InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3/i1D3,9D2.
What are the key properties of 2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione?
2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 343.47 g/mol, XLogP of 3.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 72943901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).