3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C13H16O3 — CID 3511505

IUPAC3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)C2(C)CC=C(C)CC2C1=O
InChIInChI=1S/C13H16O3/c1-8-4-5-13(2)9(6-8)12(15)10(16-3)7-11(13)14/h4,7,9H,5-6H2,1-3H3
InChIKeyIQRVHRKKORFMTJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds1

About 3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 3511505) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID3511505
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)C2(C)CC=C(C)CC2C1=O
InChIInChI=1S/C13H16O3/c1-8-4-5-13(2)9(6-8)12(15)10(16-3)7-11(13)14/h4,7,9H,5-6H2,1-3H3
InChIKeyIQRVHRKKORFMTJ-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 3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of 3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 3511505) is 3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for 3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for 3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is COC1=CC(=O)C2(C)CC=C(C)CC2C1=O.
What is the InChIKey of 3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is IQRVHRKKORFMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-4-5-13(2)9(6-8)12(15)10(16-3)7-11(13)14/h4,7,9H,5-6H2,1-3H3.
What are the key properties of 3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-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 3-methoxy-6,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 3511505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).