3,4,5,6,7,8-hexahydronaphthalene-1,2-dione

C10H12O2 — CID 22709046

IUPAC3,4,5,6,7,8-hexahydronaphthalene-1,2-dione
SMILESO=C1CCC2=C(CCCC2)C1=O
InChIInChI=1S/C10H12O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H2
InChIKeyXXWJZHDUAJDDAF-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.79
Rot. Bonds

About 3,4,5,6,7,8-hexahydronaphthalene-1,2-dione

3,4,5,6,7,8-hexahydronaphthalene-1,2-dione (PubChem CID 22709046) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydronaphthalene-1,2-dione.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydronaphthalene-1,2-dione
PubChem CID22709046
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3,4,5,6,7,8-hexahydronaphthalene-1,2-dione
SMILESO=C1CCC2=C(CCCC2)C1=O
InChIInChI=1S/C10H12O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H2
InChIKeyXXWJZHDUAJDDAF-UHFFFAOYSA-N
XLogP1.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 162230812
CID 162230812
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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexahydronaphthalene-1,2-dione?
The IUPAC name of 3,4,5,6,7,8-hexahydronaphthalene-1,2-dione (CID 22709046) is 3,4,5,6,7,8-hexahydronaphthalene-1,2-dione.
What is the SMILES notation for 3,4,5,6,7,8-hexahydronaphthalene-1,2-dione?
The canonical SMILES for 3,4,5,6,7,8-hexahydronaphthalene-1,2-dione is O=C1CCC2=C(CCCC2)C1=O.
What is the InChIKey of 3,4,5,6,7,8-hexahydronaphthalene-1,2-dione?
The InChIKey is XXWJZHDUAJDDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H2.
What are the key properties of 3,4,5,6,7,8-hexahydronaphthalene-1,2-dione?
3,4,5,6,7,8-hexahydronaphthalene-1,2-dione has a molecular weight of 164.20 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydronaphthalene-1,2-dione is sourced from PubChem (CID 22709046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).