ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

C14H16O3 — CID 163595725

IUPACethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccccc2CC1C
InChIInChI=1S/C14H16O3/c1-3-17-14(16)12-9(2)8-10-6-4-5-7-11(10)13(12)15/h4-7,9,12H,3,8H2,1-2H3
InChIKeyGTGQEIMMRBIVBD-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.24
Rot. Bonds2

About ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (PubChem CID 163595725) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
PubChem CID163595725
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccccc2CC1C
InChIInChI=1S/C14H16O3/c1-3-17-14(16)12-9(2)8-10-6-4-5-7-11(10)13(12)15/h4-7,9,12H,3,8H2,1-2H3
InChIKeyGTGQEIMMRBIVBD-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.24
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 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (CID 163595725) is ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is CCOC(=O)C1C(=O)c2ccccc2CC1C.
What is the InChIKey of ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The InChIKey is GTGQEIMMRBIVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-17-14(16)12-9(2)8-10-6-4-5-7-11(10)13(12)15/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 163595725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).