8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C13H16O3 — CID 15849263

IUPAC8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1C=CCC2C(=O)C(C)=CC(=O)C12C
InChIInChI=1S/C13H16O3/c1-8-7-10(14)13(2)9(12(8)15)5-4-6-11(13)16-3/h4,6-7,9,11H,5H2,1-3H3
InChIKeyCMXMNPBEYMHUPT-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.68
Rot. Bonds1

About 8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 15849263) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID15849263
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1C=CCC2C(=O)C(C)=CC(=O)C12C
InChIInChI=1S/C13H16O3/c1-8-7-10(14)13(2)9(12(8)15)5-4-6-11(13)16-3/h4,6-7,9,11H,5H2,1-3H3
InChIKeyCMXMNPBEYMHUPT-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 101159660
(4aR,8S,8aS)-2-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15783867
7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4114065
methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11557612
7-ethenyl-8-[4-(2-hydroxyethoxy)phenyl]-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4056743
(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637610
(4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637605
(4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637593
7-ethenyl-8-[2-(2-hydroxyethoxy)phenyl]-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 3662172
(1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 101414819
(1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione
CID 10932574
methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 124708334

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of 8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 15849263) is 8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for 8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for 8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is COC1C=CCC2C(=O)C(C)=CC(=O)C12C.
What is the InChIKey of 8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is CMXMNPBEYMHUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-7-10(14)13(2)9(12(8)15)5-4-6-11(13)16-3/h4,6-7,9,11H,5H2,1-3H3.
What are the key properties of 8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 220.27 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 15849263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).