2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one

C13H16O4 — CID 67858897

IUPAC2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one
SMILESCOC1C=C2CC=CC=C2C(=O)C1(OC)OC
InChIInChI=1S/C13H16O4/c1-15-11-8-9-6-4-5-7-10(9)12(14)13(11,16-2)17-3/h4-5,7-8,11H,6H2,1-3H3
InChIKeyWPTYIYMRSQBCJZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.39
Rot. Bonds3

About 2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one

2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one (PubChem CID 67858897) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one
PubChem CID67858897
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one
SMILESCOC1C=C2CC=CC=C2C(=O)C1(OC)OC
InChIInChI=1S/C13H16O4/c1-15-11-8-9-6-4-5-7-10(9)12(14)13(11,16-2)17-3/h4-5,7-8,11H,6H2,1-3H3
InChIKeyWPTYIYMRSQBCJZ-UHFFFAOYSA-N
XLogP1.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one?
The IUPAC name of 2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one (CID 67858897) is 2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one.
What is the SMILES notation for 2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one?
The canonical SMILES for 2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one is COC1C=C2CC=CC=C2C(=O)C1(OC)OC.
What is the InChIKey of 2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one?
The InChIKey is WPTYIYMRSQBCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-11-8-9-6-4-5-7-10(9)12(14)13(11,16-2)17-3/h4-5,7-8,11H,6H2,1-3H3.
What are the key properties of 2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one?
2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one has a molecular weight of 236.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethoxy-3,5-dihydronaphthalen-1-one is sourced from PubChem (CID 67858897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).