4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one

C12H16O3 — CID 12606587

IUPAC4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one
SMILESCOC1(OC)C=CC(=O)C2=C1CCCC2
InChIInChI=1S/C12H16O3/c1-14-12(15-2)8-7-11(13)9-5-3-4-6-10(9)12/h7-8H,3-6H2,1-2H3
InChIKeyNFSYCDFGENYQIV-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.99
Rot. Bonds2

About 4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one

4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one (PubChem CID 12606587) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one
PubChem CID12606587
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one
SMILESCOC1(OC)C=CC(=O)C2=C1CCCC2
InChIInChI=1S/C12H16O3/c1-14-12(15-2)8-7-11(13)9-5-3-4-6-10(9)12/h7-8H,3-6H2,1-2H3
InChIKeyNFSYCDFGENYQIV-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one?
The IUPAC name of 4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one (CID 12606587) is 4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one.
What is the SMILES notation for 4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one?
The canonical SMILES for 4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one is COC1(OC)C=CC(=O)C2=C1CCCC2.
What is the InChIKey of 4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one?
The InChIKey is NFSYCDFGENYQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-14-12(15-2)8-7-11(13)9-5-3-4-6-10(9)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one?
4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-one is sourced from PubChem (CID 12606587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).