2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

C13H16O3 — CID 13443680

IUPAC2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)C2CC(C)=C(C)CC2C1=O
InChIInChI=1S/C13H16O3/c1-7-4-9-10(5-8(7)2)13(15)12(16-3)6-11(9)14/h6,9-10H,4-5H2,1-3H3
InChIKeyCUEXFQWUBSCPLW-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds1

About 2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (PubChem CID 13443680) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
PubChem CID13443680
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)C2CC(C)=C(C)CC2C1=O
InChIInChI=1S/C13H16O3/c1-7-4-9-10(5-8(7)2)13(15)12(16-3)6-11(9)14/h6,9-10H,4-5H2,1-3H3
InChIKeyCUEXFQWUBSCPLW-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The IUPAC name of 2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (CID 13443680) is 2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for 2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for 2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is COC1=CC(=O)C2CC(C)=C(C)CC2C1=O.
What is the InChIKey of 2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The InChIKey is CUEXFQWUBSCPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-7-4-9-10(5-8(7)2)13(15)12(16-3)6-11(9)14/h6,9-10H,4-5H2,1-3H3.
What are the key properties of 2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione has a molecular weight of 220.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6,7-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 13443680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).