1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene

C12H18O2 — CID 558592

IUPAC1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene
SMILESCOC1C=CC(OC)C2CC=CCC12
InChIInChI=1S/C12H18O2/c1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11/h3-4,7-12H,5-6H2,1-2H3
InChIKeyJRQFOQHEASSIJD-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.17
Rot. Bonds2

About 1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene

1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene (PubChem CID 558592) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene.

Molecular Properties

Compound Name1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene
PubChem CID558592
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene
SMILESCOC1C=CC(OC)C2CC=CCC12
InChIInChI=1S/C12H18O2/c1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11/h3-4,7-12H,5-6H2,1-2H3
InChIKeyJRQFOQHEASSIJD-UHFFFAOYSA-N
XLogP2.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene?
The IUPAC name of 1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene (CID 558592) is 1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene.
What is the SMILES notation for 1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene?
The canonical SMILES for 1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene is COC1C=CC(OC)C2CC=CCC12.
What is the InChIKey of 1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene?
The InChIKey is JRQFOQHEASSIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11/h3-4,7-12H,5-6H2,1-2H3.
What are the key properties of 1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene?
1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene has a molecular weight of 194.27 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-1,4,4a,5,8,8a-hexahydronaphthalene is sourced from PubChem (CID 558592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).