1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one

C13H18O2 — CID 11579349

IUPAC1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one
SMILESCOC1=C2CCC(C)=CC2(C)CCC1=O
InChIInChI=1S/C13H18O2/c1-9-4-5-10-12(15-3)11(14)6-7-13(10,2)8-9/h8H,4-7H2,1-3H3
InChIKeyYWZWGEYVXDWRGJ-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.00
Rot. Bonds1

About 1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one

1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one (PubChem CID 11579349) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one
PubChem CID11579349
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one
SMILESCOC1=C2CCC(C)=CC2(C)CCC1=O
InChIInChI=1S/C13H18O2/c1-9-4-5-10-12(15-3)11(14)6-7-13(10,2)8-9/h8H,4-7H2,1-3H3
InChIKeyYWZWGEYVXDWRGJ-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.00
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-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of 1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one (CID 11579349) is 1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for 1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for 1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one is COC1=C2CCC(C)=CC2(C)CCC1=O.
What is the InChIKey of 1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one?
The InChIKey is YWZWGEYVXDWRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-4-5-10-12(15-3)11(14)6-7-13(10,2)8-9/h8H,4-7H2,1-3H3.
What are the key properties of 1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one?
1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one has a molecular weight of 206.28 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4a,6-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 11579349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).