5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

C12H16O3 — CID 5199038

IUPAC5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCOC1=C2CCCC(=O)C2(C)CCC1=O
InChIInChI=1S/C12H16O3/c1-12-7-6-9(13)11(15-2)8(12)4-3-5-10(12)14/h3-7H2,1-2H3
InChIKeyMUIPIPQBYMOXLT-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.01
Rot. Bonds1

About 5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 5199038) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID5199038
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCOC1=C2CCCC(=O)C2(C)CCC1=O
InChIInChI=1S/C12H16O3/c1-12-7-6-9(13)11(15-2)8(12)4-3-5-10(12)14/h3-7H2,1-2H3
InChIKeyMUIPIPQBYMOXLT-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of 5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 5199038) is 5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for 5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for 5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is COC1=C2CCCC(=O)C2(C)CCC1=O.
What is the InChIKey of 5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is MUIPIPQBYMOXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12-7-6-9(13)11(15-2)8(12)4-3-5-10(12)14/h3-7H2,1-2H3.
What are the key properties of 5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 208.26 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 5199038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).