methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate

C13H16O3 — CID 70301925

IUPACmethyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate
SMILESCOC(=O)C1=CC2=C(C(=O)CCC2)C(C)C1
InChIInChI=1S/C13H16O3/c1-8-6-10(13(15)16-2)7-9-4-3-5-11(14)12(8)9/h7-8H,3-6H2,1-2H3
InChIKeyUFJDIECAADZNGS-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.18
Rot. Bonds1

About methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate

methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate (PubChem CID 70301925) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate
PubChem CID70301925
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate
SMILESCOC(=O)C1=CC2=C(C(=O)CCC2)C(C)C1
InChIInChI=1S/C13H16O3/c1-8-6-10(13(15)16-2)7-9-4-3-5-11(14)12(8)9/h7-8H,3-6H2,1-2H3
InChIKeyUFJDIECAADZNGS-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate?
The IUPAC name of methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate (CID 70301925) is methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate is COC(=O)C1=CC2=C(C(=O)CCC2)C(C)C1.
What is the InChIKey of methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate?
The InChIKey is UFJDIECAADZNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-6-10(13(15)16-2)7-9-4-3-5-11(14)12(8)9/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate?
methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-oxo-4,6,7,8-tetrahydro-3H-naphthalene-2-carboxylate is sourced from PubChem (CID 70301925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).