6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one

C11H14O2 — CID 70467353

IUPAC6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one
SMILESCOC1=CC=C2CC(=O)CCC2C1
InChIInChI=1S/C11H14O2/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h3,5,9H,2,4,6-7H2,1H3
InChIKeyIGCQUNIUIOAROI-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.22
Rot. Bonds1

About 6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one

6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one (PubChem CID 70467353) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one
PubChem CID70467353
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one
SMILESCOC1=CC=C2CC(=O)CCC2C1
InChIInChI=1S/C11H14O2/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h3,5,9H,2,4,6-7H2,1H3
InChIKeyIGCQUNIUIOAROI-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of 6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one (CID 70467353) is 6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for 6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for 6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one is COC1=CC=C2CC(=O)CCC2C1.
What is the InChIKey of 6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one?
The InChIKey is IGCQUNIUIOAROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h3,5,9H,2,4,6-7H2,1H3.
What are the key properties of 6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one?
6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3,4,4a,5-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 70467353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).