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

C11H14O2 — CID 19835396

IUPAC3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
SMILESCOC1CC2CCC=CC2=CC1=O
InChIInChI=1S/C11H14O2/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12/h2,4,6,9,11H,3,5,7H2,1H3
InChIKeyIIHGLJBTAMEISE-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.87
Rot. Bonds1

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

3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one (PubChem CID 19835396) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
PubChem CID19835396
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
SMILESCOC1CC2CCC=CC2=CC1=O
InChIInChI=1S/C11H14O2/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12/h2,4,6,9,11H,3,5,7H2,1H3
InChIKeyIIHGLJBTAMEISE-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 14802850
(3R,4aS,5S)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
CID 14287066
(5R,8S)-2-methoxy-3,8-dimethyl-5-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 11336418
6-Methoxy-4-prop-2-enylcyclohex-2-en-1-one
CID 54415987
2-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 70003219
2-Cyclohex-2-en-1-yl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 138981699
(3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
CID 10944794
1-Methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)undecan-2-one
CID 67419560
1-Methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one
CID 67419994
1-Methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)decan-2-one
CID 67437482
2-methoxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one
CID 70003215
2-Methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one
CID 70005389

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of 3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one (CID 19835396) is 3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for 3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for 3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one is COC1CC2CCC=CC2=CC1=O.
What is the InChIKey of 3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The InChIKey is IIHGLJBTAMEISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12/h2,4,6,9,11H,3,5,7H2,1H3.
What are the key properties of 3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 19835396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).