1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one

C13H18O3 — CID 11521420

IUPAC1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCOC1(OC)C(=O)C=CC2=C1CC(C)CC2
InChIInChI=1S/C13H18O3/c1-9-4-5-10-6-7-12(14)13(15-2,16-3)11(10)8-9/h6-7,9H,4-5,8H2,1-3H3
InChIKeyHRFPNZWFEZRVGH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds2

About 1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one

1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 11521420) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID11521420
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCOC1(OC)C(=O)C=CC2=C1CC(C)CC2
InChIInChI=1S/C13H18O3/c1-9-4-5-10-6-7-12(14)13(15-2,16-3)11(10)8-9/h6-7,9H,4-5,8H2,1-3H3
InChIKeyHRFPNZWFEZRVGH-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one
CID 135027320
4,4-Dimethoxy-6-pentyl-cyclohex-2-enone
CID 593724
methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate
CID 70301925
2,2-Dimethoxy-3,4,4a,5-tetrahydronaphthalen-1-one
CID 140994731
1,1-Dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one
CID 141011268
1-(2-Hydroxy-5,5-dimethoxy-1,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 154152416
Methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen
CID 154666844
5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde
CID 173411265
7-Ethyl-1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 10585904
1,1-Dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 11557530
4,4-dimethoxy-2,3-dihydro-1H-inden-5-one
CID 11571950
1,1-Dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 11694259

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of 1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one (CID 11521420) is 1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for 1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for 1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one is COC1(OC)C(=O)C=CC2=C1CC(C)CC2.
What is the InChIKey of 1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is HRFPNZWFEZRVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-4-5-10-6-7-12(14)13(15-2,16-3)11(10)8-9/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 11521420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).