3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione

C14H12O4 — CID 53376454

IUPAC3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione
SMILESCC(=O)COC1=C(C)C(=O)C(=O)c2ccccc21
InChIInChI=1S/C14H12O4/c1-8(15)7-18-14-9(2)12(16)13(17)10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3
InChIKeyRIEUSNFNOBLMNQ-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.79
Rot. Bonds3

About 3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione

3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione (PubChem CID 53376454) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione
PubChem CID53376454
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione
SMILESCC(=O)COC1=C(C)C(=O)C(=O)c2ccccc21
InChIInChI=1S/C14H12O4/c1-8(15)7-18-14-9(2)12(16)13(17)10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3
InChIKeyRIEUSNFNOBLMNQ-UHFFFAOYSA-N
XLogP1.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione?
The IUPAC name of 3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione (CID 53376454) is 3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione.
What is the SMILES notation for 3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione?
The canonical SMILES for 3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione is CC(=O)COC1=C(C)C(=O)C(=O)c2ccccc21.
What is the InChIKey of 3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione?
The InChIKey is RIEUSNFNOBLMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-8(15)7-18-14-9(2)12(16)13(17)10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3.
What are the key properties of 3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione?
3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione has a molecular weight of 244.25 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-oxopropoxy)naphthalene-1,2-dione is sourced from PubChem (CID 53376454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).