2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione

C11H14O2 — CID 67459403

IUPAC2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione
SMILESCC1CCC2=CC(=O)CCC2C1=O
InChIInChI=1S/C11H14O2/c1-7-2-3-8-6-9(12)4-5-10(8)11(7)13/h6-7,10H,2-5H2,1H3
InChIKeyVFYKHWOJPNQBPE-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.89
Rot. Bonds

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

2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione (PubChem CID 67459403) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione.

Molecular Properties

Compound Name2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione
PubChem CID67459403
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione
SMILESCC1CCC2=CC(=O)CCC2C1=O
InChIInChI=1S/C11H14O2/c1-7-2-3-8-6-9(12)4-5-10(8)11(7)13/h6-7,10H,2-5H2,1H3
InChIKeyVFYKHWOJPNQBPE-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione?
The IUPAC name of 2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione (CID 67459403) is 2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione.
What is the SMILES notation for 2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione?
The canonical SMILES for 2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione is CC1CCC2=CC(=O)CCC2C1=O.
What is the InChIKey of 2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione?
The InChIKey is VFYKHWOJPNQBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-2-3-8-6-9(12)4-5-10(8)11(7)13/h6-7,10H,2-5H2,1H3.
What are the key properties of 2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione?
2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione has a molecular weight of 178.23 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione is sourced from PubChem (CID 67459403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).