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

C13H18O3 — CID 11694259

IUPAC1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCOC1(OC)C(=O)C=CC2=C1CCC(C)C2
InChIInChI=1S/C13H18O3/c1-9-4-6-11-10(8-9)5-7-12(14)13(11,15-2)16-3/h5,7,9H,4,6,8H2,1-3H3
InChIKeyDPZPVEWYOLCKSV-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds2

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

1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 11694259) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID11694259
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCOC1(OC)C(=O)C=CC2=C1CCC(C)C2
InChIInChI=1S/C13H18O3/c1-9-4-6-11-10(8-9)5-7-12(14)13(11,15-2)16-3/h5,7,9H,4,6,8H2,1-3H3
InChIKeyDPZPVEWYOLCKSV-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

(1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione
CID 162644271
(1S,8aR)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione
CID 162647176
(1R,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione
CID 162657878
(1R,8aR)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione
CID 162663353
(1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one
CID 135027320
(1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one
CID 135042715
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
7-Ethyl-1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 10585904
1,1-Dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 11521420
1,1-Dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 11557530

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of 1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one (CID 11694259) is 1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for 1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for 1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one is COC1(OC)C(=O)C=CC2=C1CCC(C)C2.
What is the InChIKey of 1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is DPZPVEWYOLCKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-4-6-11-10(8-9)5-7-12(14)13(11,15-2)16-3/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 1,1-dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
1,1-dimethoxy-6-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-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 11694259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).