7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one

C13H20O2 — CID 69432009

IUPAC7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one
SMILESCOC1C=C2C(=O)CCCC2C(C)(C)C1
InChIInChI=1S/C13H20O2/c1-13(2)8-9(15-3)7-10-11(13)5-4-6-12(10)14/h7,9,11H,4-6,8H2,1-3H3
InChIKeyVFOLICOJZRHUMQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds1

About 7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one

7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one (PubChem CID 69432009) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one
PubChem CID69432009
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one
SMILESCOC1C=C2C(=O)CCCC2C(C)(C)C1
InChIInChI=1S/C13H20O2/c1-13(2)8-9(15-3)7-10-11(13)5-4-6-12(10)14/h7,9,11H,4-6,8H2,1-3H3
InChIKeyVFOLICOJZRHUMQ-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one?
The IUPAC name of 7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one (CID 69432009) is 7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one.
What is the SMILES notation for 7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one?
The canonical SMILES for 7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one is COC1C=C2C(=O)CCCC2C(C)(C)C1.
What is the InChIKey of 7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one?
The InChIKey is VFOLICOJZRHUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2)8-9(15-3)7-10-11(13)5-4-6-12(10)14/h7,9,11H,4-6,8H2,1-3H3.
What are the key properties of 7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one?
7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one is sourced from PubChem (CID 69432009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).