7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene

C12H18O2 — CID 90713554

IUPAC7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene
SMILESCOC1=CCC2CCCCC2=C1OC
InChIInChI=1S/C12H18O2/c1-13-11-8-7-9-5-3-4-6-10(9)12(11)14-2/h8-9H,3-7H2,1-2H3
InChIKeyPLOOFYIXSQJMNM-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.01
Rot. Bonds2

About 7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene

7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene (PubChem CID 90713554) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene.

Molecular Properties

Compound Name7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene
PubChem CID90713554
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene
SMILESCOC1=CCC2CCCCC2=C1OC
InChIInChI=1S/C12H18O2/c1-13-11-8-7-9-5-3-4-6-10(9)12(11)14-2/h8-9H,3-7H2,1-2H3
InChIKeyPLOOFYIXSQJMNM-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene?
The IUPAC name of 7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene (CID 90713554) is 7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene.
What is the SMILES notation for 7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene?
The canonical SMILES for 7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene is COC1=CCC2CCCCC2=C1OC.
What is the InChIKey of 7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene?
The InChIKey is PLOOFYIXSQJMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-13-11-8-7-9-5-3-4-6-10(9)12(11)14-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene?
7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene has a molecular weight of 194.27 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1,2,3,4,4a,5-hexahydronaphthalene is sourced from PubChem (CID 90713554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).