7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one

C11H14O2 — CID 54270102

IUPAC7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one
SMILESCOC1=CC2CC(=O)CCC2C=C1
InChIInChI=1S/C11H14O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7-9H,2,4,6H2,1H3
InChIKeyRJNGGUFVGFTKCT-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.07
Rot. Bonds1

About 7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one

7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 54270102) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID54270102
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one
SMILESCOC1=CC2CC(=O)CCC2C=C1
InChIInChI=1S/C11H14O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7-9H,2,4,6H2,1H3
InChIKeyRJNGGUFVGFTKCT-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of 7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one (CID 54270102) is 7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for 7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for 7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one is COC1=CC2CC(=O)CCC2C=C1.
What is the InChIKey of 7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is RJNGGUFVGFTKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7-9H,2,4,6H2,1H3.
What are the key properties of 7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one?
7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,4,4a,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 54270102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).