tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

C15H18O3 — CID 11207341

IUPACtert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2ccccc2C1=O
InChIInChI=1S/C15H18O3/c1-15(2,3)18-14(17)12-9-8-10-6-4-5-7-11(10)13(12)16/h4-7,12H,8-9H2,1-3H3
InChIKeyLJGLTOHUZGVEJZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (PubChem CID 11207341) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
PubChem CID11207341
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nametert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2ccccc2C1=O
InChIInChI=1S/C15H18O3/c1-15(2,3)18-14(17)12-9-8-10-6-4-5-7-11(10)13(12)16/h4-7,12H,8-9H2,1-3H3
InChIKeyLJGLTOHUZGVEJZ-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The IUPAC name of tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (CID 11207341) is tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is CC(C)(C)OC(=O)C1CCc2ccccc2C1=O.
What is the InChIKey of tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The InChIKey is LJGLTOHUZGVEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(2,3)18-14(17)12-9-8-10-6-4-5-7-11(10)13(12)16/h4-7,12H,8-9H2,1-3H3.
What are the key properties of tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 11207341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).