naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

C21H20O4 — CID 2949544

IUPACnaphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccc4ccccc4c3)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C21H20O4/c1-19(2)20(3)10-11-21(19,17(23)16(20)22)18(24)25-15-9-8-13-6-4-5-7-14(13)12-15/h4-9,12H,10-11H2,1-3H3
InChIKeyMYHLUVCRMZVOLI-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.71
Rot. Bonds2

About naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 2949544) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID2949544
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Namenaphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccc4ccccc4c3)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C21H20O4/c1-19(2)20(3)10-11-21(19,17(23)16(20)22)18(24)25-15-9-8-13-6-4-5-7-14(13)12-15/h4-9,12H,10-11H2,1-3H3
InChIKeyMYHLUVCRMZVOLI-UHFFFAOYSA-N
XLogP3.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate 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 naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (CID 2949544) is naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)Oc3ccc4ccccc4c3)(C(=O)C1=O)C2(C)C.
What is the InChIKey of naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is MYHLUVCRMZVOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-19(2)20(3)10-11-21(19,17(23)16(20)22)18(24)25-15-9-8-13-6-4-5-7-14(13)12-15/h4-9,12H,10-11H2,1-3H3.
What are the key properties of naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 2949544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).