diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate

C18H30O5 — CID 24823389

IUPACdiethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C)(C)[C@@H]([C@H](C)CC=O)C1
InChIInChI=1S/C18H30O5/c1-6-22-15(20)18(16(21)23-7-2)10-9-17(4,5)14(12-18)13(3)8-11-19/h11,13-14H,6-10,12H2,1-5H3/t13-,14-/m1/s1
InChIKeyRATRKNMYLMQXEM-ZIAGYGMSSA-N
MW326.43 g/mol
LogP3.15
Rot. Bonds7

About diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate

diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate (PubChem CID 24823389) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate
PubChem CID24823389
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namediethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C)(C)[C@@H]([C@H](C)CC=O)C1
InChIInChI=1S/C18H30O5/c1-6-22-15(20)18(16(21)23-7-2)10-9-17(4,5)14(12-18)13(3)8-11-19/h11,13-14H,6-10,12H2,1-5H3/t13-,14-/m1/s1
InChIKeyRATRKNMYLMQXEM-ZIAGYGMSSA-N
XLogP3.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate with MolForge

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Related Compounds

cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate
CID 24823393
ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303
ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate
CID 79560591
ethyl 2-(difluoromethyl)-1-formylcyclopropane-1-carboxylate
CID 134469345
diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 154715867
1-O'-(2-aminoethyl) 1-O-ethyl cyclopropane-1,1-dicarboxylate
CID 151131649
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
4-bromo-3-(1-ethoxycarbonylcyclopropyl)but-2-enoic acid
CID 69141030
diethyl 3-ethyl-4-(triethylsilylmethyl)cyclohexane-1,1-dicarboxylate
CID 101010846
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911

Frequently Asked Questions

What is the IUPAC name of diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate (CID 24823389) is diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(C)(C)[C@@H]([C@H](C)CC=O)C1.
What is the InChIKey of diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate?
The InChIKey is RATRKNMYLMQXEM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H30O5/c1-6-22-15(20)18(16(21)23-7-2)10-9-17(4,5)14(12-18)13(3)8-11-19/h11,13-14H,6-10,12H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate?
diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate has a molecular weight of 326.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 24823389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).