methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate

C17H14O4 — CID 3325600

IUPACmethyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H14O4/c1-21-17(20)15(19)9-14(18)12-8-7-11-6-5-10-3-2-4-13(12)16(10)11/h2-4,7-8H,5-6,9H2,1H3
InChIKeyMAKSFVGPADCFBQ-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.25
Rot. Bonds4

About methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate

methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate (PubChem CID 3325600) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate
PubChem CID3325600
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Namemethyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H14O4/c1-21-17(20)15(19)9-14(18)12-8-7-11-6-5-10-3-2-4-13(12)16(10)11/h2-4,7-8H,5-6,9H2,1H3
InChIKeyMAKSFVGPADCFBQ-UHFFFAOYSA-N
XLogP2.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate (CID 3325600) is methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate?
The InChIKey is MAKSFVGPADCFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-21-17(20)15(19)9-14(18)12-8-7-11-6-5-10-3-2-4-13(12)16(10)11/h2-4,7-8H,5-6,9H2,1H3.
What are the key properties of methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate?
methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate has a molecular weight of 282.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 3325600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).