6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene

C11H16O — CID 54002746

IUPAC6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene
SMILESCOC1=CC2=CCCCC2CC1
InChIInChI=1S/C11H16O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h5,8-9H,2-4,6-7H2,1H3
InChIKeyKMTJNGLQAVQNHX-UHFFFAOYSA-N
MW164.25 g/mol
LogP3.04
Rot. Bonds1

About 6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene

6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene (PubChem CID 54002746) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene.

Molecular Properties

Compound Name6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene
PubChem CID54002746
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene
SMILESCOC1=CC2=CCCCC2CC1
InChIInChI=1S/C11H16O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h5,8-9H,2-4,6-7H2,1H3
InChIKeyKMTJNGLQAVQNHX-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene?
The IUPAC name of 6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene (CID 54002746) is 6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene.
What is the SMILES notation for 6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene?
The canonical SMILES for 6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene is COC1=CC2=CCCCC2CC1.
What is the InChIKey of 6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene?
The InChIKey is KMTJNGLQAVQNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of 6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene?
6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene has a molecular weight of 164.25 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,2,3,7,8,8a-hexahydronaphthalene is sourced from PubChem (CID 54002746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).