diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate

C17H24O5 — CID 162405014

IUPACdiethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1(C)[C@@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C17H24O5/c1-5-21-14(19)17(15(20)22-6-2)10-16(17,4)12-8-7-11(3)13(18)9-12/h7,12H,5-6,8-10H2,1-4H3/t12-,16?/m1/s1
InChIKeyPTAGPPMFFISTJM-ZGTOLYCTSA-N
MW308.37 g/mol
LogP2.43
Rot. Bonds5

About diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate

diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate (PubChem CID 162405014) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate
PubChem CID162405014
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namediethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1(C)[C@@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C17H24O5/c1-5-21-14(19)17(15(20)22-6-2)10-16(17,4)12-8-7-11(3)13(18)9-12/h7,12H,5-6,8-10H2,1-4H3/t12-,16?/m1/s1
InChIKeyPTAGPPMFFISTJM-ZGTOLYCTSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate 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 diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate (CID 162405014) is diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC1(C)[C@@H]1CC=C(C)C(=O)C1.
What is the InChIKey of diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate?
The InChIKey is PTAGPPMFFISTJM-ZGTOLYCTSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-21-14(19)17(15(20)22-6-2)10-16(17,4)12-8-7-11(3)13(18)9-12/h7,12H,5-6,8-10H2,1-4H3/t12-,16?/m1/s1.
What are the key properties of diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate?
diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 162405014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).