5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione

C16H16O2 — CID 169447724

IUPAC5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])C(=O)C(CC=C(C)C)=C(C([2H])([2H])[2H])C2=O
InChIInChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3/i3D3,4D,5D,6D,7D
InChIKeyABSPRNADVQNDOU-WBEXQYSESA-N
MW247.34 g/mol
LogP3.74
Rot. Bonds3

About 5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione

5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione (PubChem CID 169447724) has the molecular formula C16H16O2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione
PubChem CID169447724
Molecular FormulaC16H16O2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])C(=O)C(CC=C(C)C)=C(C([2H])([2H])[2H])C2=O
InChIInChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3/i3D3,4D,5D,6D,7D
InChIKeyABSPRNADVQNDOU-WBEXQYSESA-N
XLogP3.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione?
The IUPAC name of 5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione (CID 169447724) is 5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione.
What is the SMILES notation for 5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione?
The canonical SMILES for 5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione is [2H]c1c([2H])c([2H])c2c(c1[2H])C(=O)C(CC=C(C)C)=C(C([2H])([2H])[2H])C2=O.
What is the InChIKey of 5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione?
The InChIKey is ABSPRNADVQNDOU-WBEXQYSESA-N. The full InChI is InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3/i3D3,4D,5D,6D,7D.
What are the key properties of 5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione?
5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione has a molecular weight of 247.34 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione is sourced from PubChem (CID 169447724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).