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

C11H14O2 — CID 70003215

IUPAC2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one
SMILESCOC1CCC2C=CC=CC2C1=O
InChIInChI=1S/C11H14O2/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-5,8-10H,6-7H2,1H3
InChIKeyAVROIRGKQUWKAM-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.72
Rot. Bonds1

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

2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one (PubChem CID 70003215) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one
PubChem CID70003215
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one
SMILESCOC1CCC2C=CC=CC2C1=O
InChIInChI=1S/C11H14O2/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-5,8-10H,6-7H2,1H3
InChIKeyAVROIRGKQUWKAM-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one (CID 70003215) is 2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one is COC1CCC2C=CC=CC2C1=O.
What is the InChIKey of 2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one?
The InChIKey is AVROIRGKQUWKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one?
2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 70003215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).