2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one

C16H20O4 — CID 62111490

IUPAC2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCCOC(OCC)C(=O)C1CCc2ccccc2C1=O
InChIInChI=1S/C16H20O4/c1-3-19-16(20-4-2)15(18)13-10-9-11-7-5-6-8-12(11)14(13)17/h5-8,13,16H,3-4,9-10H2,1-2H3
InChIKeyKFBXJBVGROJLSG-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.40
Rot. Bonds6

About 2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one

2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 62111490) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID62111490
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCCOC(OCC)C(=O)C1CCc2ccccc2C1=O
InChIInChI=1S/C16H20O4/c1-3-19-16(20-4-2)15(18)13-10-9-11-7-5-6-8-12(11)14(13)17/h5-8,13,16H,3-4,9-10H2,1-2H3
InChIKeyKFBXJBVGROJLSG-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one (CID 62111490) is 2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one is CCOC(OCC)C(=O)C1CCc2ccccc2C1=O.
What is the InChIKey of 2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is KFBXJBVGROJLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-19-16(20-4-2)15(18)13-10-9-11-7-5-6-8-12(11)14(13)17/h5-8,13,16H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one?
2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 276.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 62111490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).