2-methylnaphthalene-1,4-dione;methyl propanoate

C15H16O4 — CID 68918389

IUPAC2-methylnaphthalene-1,4-dione;methyl propanoate
SMILESCC1=CC(=O)c2ccccc2C1=O.CCC(=O)OC
InChIInChI=1S/C11H8O2.C4H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-3-4(5)6-2/h2-6H,1H3;3H2,1-2H3
InChIKeyYGLNEMXYYLYKKE-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.58
Rot. Bonds1

About 2-methylnaphthalene-1,4-dione;methyl propanoate

2-methylnaphthalene-1,4-dione;methyl propanoate (PubChem CID 68918389) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-methylnaphthalene-1,4-dione;methyl propanoate.

Molecular Properties

Compound Name2-methylnaphthalene-1,4-dione;methyl propanoate
PubChem CID68918389
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2-methylnaphthalene-1,4-dione;methyl propanoate
SMILESCC1=CC(=O)c2ccccc2C1=O.CCC(=O)OC
InChIInChI=1S/C11H8O2.C4H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-3-4(5)6-2/h2-6H,1H3;3H2,1-2H3
InChIKeyYGLNEMXYYLYKKE-UHFFFAOYSA-N
XLogP2.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
2-methylnaphthalene-1,4-dione
CID 102070817
(1,4-dioxonaphthalen-2-yl)methyl propanoate
CID 139943491
methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate
CID 12772824
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate
CID 174646378
ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate
CID 15186677
2-methylnaphthalene-1,4-dione;sulfuryl diazide
CID 87908107
lithium;hydride;methyl propanoate
CID 174158387
ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
CID 170944084
(6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate
CID 127037031
ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 71425400
methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate
CID 134132093

Frequently Asked Questions

What is the IUPAC name of 2-methylnaphthalene-1,4-dione;methyl propanoate?
The IUPAC name of 2-methylnaphthalene-1,4-dione;methyl propanoate (CID 68918389) is 2-methylnaphthalene-1,4-dione;methyl propanoate.
What is the SMILES notation for 2-methylnaphthalene-1,4-dione;methyl propanoate?
The canonical SMILES for 2-methylnaphthalene-1,4-dione;methyl propanoate is CC1=CC(=O)c2ccccc2C1=O.CCC(=O)OC.
What is the InChIKey of 2-methylnaphthalene-1,4-dione;methyl propanoate?
The InChIKey is YGLNEMXYYLYKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2.C4H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-3-4(5)6-2/h2-6H,1H3;3H2,1-2H3.
What are the key properties of 2-methylnaphthalene-1,4-dione;methyl propanoate?
2-methylnaphthalene-1,4-dione;methyl propanoate has a molecular weight of 260.29 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnaphthalene-1,4-dione;methyl propanoate is sourced from PubChem (CID 68918389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).