8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C15H20O3 — CID 145372186

IUPAC8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCCC12C(=O)C=C(OC)C(=O)C1CC=C(C)C2C
InChIInChI=1S/C15H20O3/c1-5-15-10(3)9(2)6-7-11(15)14(17)12(18-4)8-13(15)16/h6,8,10-11H,5,7H2,1-4H3
InChIKeyGKXSCDYNQXQECS-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds2

About 8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 145372186) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID145372186
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCCC12C(=O)C=C(OC)C(=O)C1CC=C(C)C2C
InChIInChI=1S/C15H20O3/c1-5-15-10(3)9(2)6-7-11(15)14(17)12(18-4)8-13(15)16/h6,8,10-11H,5,7H2,1-4H3
InChIKeyGKXSCDYNQXQECS-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.67
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

(6R,7R)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 637396
Heliotropinone A
CID 10402654
(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 162911881
(8aR,10aS)-3-methoxy-8,10a-dimethyl-6,8a,9,10-tetrahydro-5H-anthracene-1,4-dione
CID 163019750
(8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione
CID 163082463
(4As,8as)-2-methoxy-6,8a-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 247072
2-Methoxy-4A-methyl-4A,5,8,8A-tetrahydro-(1,4)naphthoquinone
CID 350892
(4aS,5S,8aR)-3-methoxy-5,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 10944001
(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
CID 11255928
3,4-dihydro-2H-pyran-6-yl-(4,4-dimethylcyclopenten-1-yl)methanone
CID 11321703
(4aS,8R,8aR)-3-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 12625703
(4aS,8aR)-3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 13439408

Frequently Asked Questions

What is the IUPAC name of 8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of 8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 145372186) is 8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for 8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for 8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is CCC12C(=O)C=C(OC)C(=O)C1CC=C(C)C2C.
What is the InChIKey of 8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is GKXSCDYNQXQECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-15-10(3)9(2)6-7-11(15)14(17)12(18-4)8-13(15)16/h6,8,10-11H,5,7H2,1-4H3.
What are the key properties of 8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 248.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-ethyl-3-methoxy-7,8-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 145372186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).