(4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

C18H20O4 — CID 4861679

IUPAC(4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1ccc(OC(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)cc1
InChIInChI=1S/C18H20O4/c1-11-5-7-12(8-6-11)22-15(21)18-10-9-17(4,16(18,2)3)13(19)14(18)20/h5-8H,9-10H2,1-4H3
InChIKeyUHMOHZYGKKGNNB-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.86
Rot. Bonds2

About (4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

(4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861679) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861679
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1ccc(OC(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)cc1
InChIInChI=1S/C18H20O4/c1-11-5-7-12(8-6-11)22-15(21)18-10-9-17(4,16(18,2)3)13(19)14(18)20/h5-8H,9-10H2,1-4H3
InChIKeyUHMOHZYGKKGNNB-UHFFFAOYSA-N
XLogP2.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.86
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 (4-methylphenyl) 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

Related Compounds

(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 98152102
[4-(4-cyanophenyl)phenyl] (1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 6576869
(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 4861582
(4-methylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 3252138
(1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98206889
(1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 2129737
(5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 27307308
4,7,7-trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 5296584
(1R,4R)-N,4,7,7-tetramethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861364
(4-propan-2-ylphenyl) 4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
CID 18827369
(4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
CID 4861806
(1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 2143576

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (CID 4861679) is (4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is Cc1ccc(OC(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)cc1.
What is the InChIKey of (4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is UHMOHZYGKKGNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-11-5-7-12(8-6-11)22-15(21)18-10-9-17(4,16(18,2)3)13(19)14(18)20/h5-8H,9-10H2,1-4H3.
What are the key properties of (4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
(4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).