1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one

C12H16O3 — CID 141011268

IUPAC1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one
SMILESCOC1(OC)C(=O)CCC2CC=CC=C21
InChIInChI=1S/C12H16O3/c1-14-12(15-2)10-6-4-3-5-9(10)7-8-11(12)13/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyAFKSVFIXGUHDJT-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.84
Rot. Bonds2

About 1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one

1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one (PubChem CID 141011268) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one
PubChem CID141011268
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one
SMILESCOC1(OC)C(=O)CCC2CC=CC=C21
InChIInChI=1S/C12H16O3/c1-14-12(15-2)10-6-4-3-5-9(10)7-8-11(12)13/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyAFKSVFIXGUHDJT-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.84
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

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-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 11694259

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one?
The IUPAC name of 1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one (CID 141011268) is 1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one.
What is the SMILES notation for 1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one?
The canonical SMILES for 1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one is COC1(OC)C(=O)CCC2CC=CC=C21.
What is the InChIKey of 1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one?
The InChIKey is AFKSVFIXGUHDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-14-12(15-2)10-6-4-3-5-9(10)7-8-11(12)13/h3-4,6,9H,5,7-8H2,1-2H3.
What are the key properties of 1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one?
1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3,4,4a,5-tetrahydronaphthalen-2-one is sourced from PubChem (CID 141011268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).