ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate

C17H22O3 — CID 63250503

IUPACethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
SMILESCCOC(=O)C(C)(C)C(=O)C1CCCc2ccccc21
InChIInChI=1S/C17H22O3/c1-4-20-16(19)17(2,3)15(18)14-11-7-9-12-8-5-6-10-13(12)14/h5-6,8,10,14H,4,7,9,11H2,1-3H3
InChIKeyWCZJIEBMVBZAMV-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.26
Rot. Bonds4

About ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate

ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate (PubChem CID 63250503) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
PubChem CID63250503
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
SMILESCCOC(=O)C(C)(C)C(=O)C1CCCc2ccccc21
InChIInChI=1S/C17H22O3/c1-4-20-16(19)17(2,3)15(18)14-11-7-9-12-8-5-6-10-13(12)14/h5-6,8,10,14H,4,7,9,11H2,1-3H3
InChIKeyWCZJIEBMVBZAMV-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate (CID 63250503) is ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate is CCOC(=O)C(C)(C)C(=O)C1CCCc2ccccc21.
What is the InChIKey of ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate?
The InChIKey is WCZJIEBMVBZAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-20-16(19)17(2,3)15(18)14-11-7-9-12-8-5-6-10-13(12)14/h5-6,8,10,14H,4,7,9,11H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate?
ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate has a molecular weight of 274.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate is sourced from PubChem (CID 63250503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).