7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene

C12H18O — CID 54377172

IUPAC7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene
SMILESCOC1=CC2C(C)CCCC2C=C1
InChIInChI=1S/C12H18O/c1-9-4-3-5-10-6-7-11(13-2)8-12(9)10/h6-10,12H,3-5H2,1-2H3
InChIKeyUXINTDAWQYAVNN-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.14
Rot. Bonds1

About 7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene

7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene (PubChem CID 54377172) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene.

Molecular Properties

Compound Name7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene
PubChem CID54377172
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene
SMILESCOC1=CC2C(C)CCCC2C=C1
InChIInChI=1S/C12H18O/c1-9-4-3-5-10-6-7-11(13-2)8-12(9)10/h6-10,12H,3-5H2,1-2H3
InChIKeyUXINTDAWQYAVNN-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene?
The IUPAC name of 7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene (CID 54377172) is 7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene.
What is the SMILES notation for 7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene?
The canonical SMILES for 7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene is COC1=CC2C(C)CCCC2C=C1.
What is the InChIKey of 7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene?
The InChIKey is UXINTDAWQYAVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9-4-3-5-10-6-7-11(13-2)8-12(9)10/h6-10,12H,3-5H2,1-2H3.
What are the key properties of 7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene?
7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene has a molecular weight of 178.28 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-methyl-1,2,3,4,4a,8a-hexahydronaphthalene is sourced from PubChem (CID 54377172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).