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

C10H12O2 — CID 10964852

IUPAC2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
SMILESO=C1CCC2=C(CCCC2=O)C1
InChIInChI=1S/C10H12O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6H2
InChIKeyKLWNDGKLGLTRLF-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.79
Rot. Bonds

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

2,3,4,5,7,8-hexahydronaphthalene-1,6-dione (PubChem CID 10964852) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2,3,4,5,7,8-hexahydronaphthalene-1,6-dione.

Molecular Properties

Compound Name2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
PubChem CID10964852
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
SMILESO=C1CCC2=C(CCCC2=O)C1
InChIInChI=1S/C10H12O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6H2
InChIKeyKLWNDGKLGLTRLF-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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
The IUPAC name of 2,3,4,5,7,8-hexahydronaphthalene-1,6-dione (CID 10964852) is 2,3,4,5,7,8-hexahydronaphthalene-1,6-dione.
What is the SMILES notation for 2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
The canonical SMILES for 2,3,4,5,7,8-hexahydronaphthalene-1,6-dione is O=C1CCC2=C(CCCC2=O)C1.
What is the InChIKey of 2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
The InChIKey is KLWNDGKLGLTRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6H2.
What are the key properties of 2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
2,3,4,5,7,8-hexahydronaphthalene-1,6-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 2,3,4,5,7,8-hexahydronaphthalene-1,6-dione is sourced from PubChem (CID 10964852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).