(1,4-dioxonaphthalen-2-yl)methyl acetate

C13H10O4 — CID 12777019

IUPAC(1,4-dioxonaphthalen-2-yl)methyl acetate
SMILESCC(=O)OCC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10O4/c1-8(14)17-7-9-6-12(15)10-4-2-3-5-11(10)13(9)16/h2-6H,7H2,1H3
InChIKeyLVANOIBITFYTLA-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.56
Rot. Bonds2

About (1,4-dioxonaphthalen-2-yl)methyl acetate

(1,4-dioxonaphthalen-2-yl)methyl acetate (PubChem CID 12777019) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is (1,4-dioxonaphthalen-2-yl)methyl acetate.

Molecular Properties

Compound Name(1,4-dioxonaphthalen-2-yl)methyl acetate
PubChem CID12777019
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name(1,4-dioxonaphthalen-2-yl)methyl acetate
SMILESCC(=O)OCC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10O4/c1-8(14)17-7-9-6-12(15)10-4-2-3-5-11(10)13(9)16/h2-6H,7H2,1H3
InChIKeyLVANOIBITFYTLA-UHFFFAOYSA-N
XLogP1.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of (1,4-dioxonaphthalen-2-yl)methyl acetate?
The IUPAC name of (1,4-dioxonaphthalen-2-yl)methyl acetate (CID 12777019) is (1,4-dioxonaphthalen-2-yl)methyl acetate.
What is the SMILES notation for (1,4-dioxonaphthalen-2-yl)methyl acetate?
The canonical SMILES for (1,4-dioxonaphthalen-2-yl)methyl acetate is CC(=O)OCC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of (1,4-dioxonaphthalen-2-yl)methyl acetate?
The InChIKey is LVANOIBITFYTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-8(14)17-7-9-6-12(15)10-4-2-3-5-11(10)13(9)16/h2-6H,7H2,1H3.
What are the key properties of (1,4-dioxonaphthalen-2-yl)methyl acetate?
(1,4-dioxonaphthalen-2-yl)methyl acetate has a molecular weight of 230.22 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxonaphthalen-2-yl)methyl acetate is sourced from PubChem (CID 12777019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).