4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one

C11H14O2 — CID 11769105

IUPAC4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCOC12C=CC(=O)C=C1CCCC2
InChIInChI=1S/C11H14O2/c1-13-11-6-3-2-4-9(11)8-10(12)5-7-11/h5,7-8H,2-4,6H2,1H3
InChIKeyQHTDZBGLYJQLAY-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.01
Rot. Bonds1

About 4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one

4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 11769105) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID11769105
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCOC12C=CC(=O)C=C1CCCC2
InChIInChI=1S/C11H14O2/c1-13-11-6-3-2-4-9(11)8-10(12)5-7-11/h5,7-8H,2-4,6H2,1H3
InChIKeyQHTDZBGLYJQLAY-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of 4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one (CID 11769105) is 4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for 4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for 4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one is COC12C=CC(=O)C=C1CCCC2.
What is the InChIKey of 4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is QHTDZBGLYJQLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-13-11-6-3-2-4-9(11)8-10(12)5-7-11/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one?
4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methoxy-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 11769105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).