cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate

C18H24N2O5 — CID 11382462

IUPACcis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C)CCC(C#N)(C#N)[C@@H]1CC(C)=O
InChIInChI=1S/C18H24N2O5/c1-5-24-15(22)18(16(23)25-6-2)12(3)7-8-17(10-19,11-20)14(18)9-13(4)21/h12,14H,5-9H2,1-4H3/t12-,14+/m1/s1
InChIKeyYRBYKUBDZJLGDA-OCCSQVGLSA-N
MW348.40 g/mol
LogP2.16
Rot. Bonds6

About cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate

cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate (PubChem CID 11382462) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate
PubChem CID11382462
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namecis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C)CCC(C#N)(C#N)[C@@H]1CC(C)=O
InChIInChI=1S/C18H24N2O5/c1-5-24-15(22)18(16(23)25-6-2)12(3)7-8-17(10-19,11-20)14(18)9-13(4)21/h12,14H,5-9H2,1-4H3/t12-,14+/m1/s1
InChIKeyYRBYKUBDZJLGDA-OCCSQVGLSA-N
XLogP2.16
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2,3-dicyano-2-(2-oxocyclohexyl)succinate
CID 566341
Diethyl (1-cyanocyclohexyl)propanedioate
CID 10912488
Diethyl 3,3,5,5-tetrakis(2-cyanoethyl)-4-oxocyclohexane-1,1-dicarboxylate
CID 223276
ethyl (1R,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
CID 60166700
triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate
CID 134834450
ethyl (1R,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020652
ethyl (1S,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020653
ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020654
Ethyl 5-bromo-2-(2-cyano-4,4-dimethyl-3-oxocyclohexyl)pentanoate
CID 135020980
ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
CID 135021646
ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135021647
methyl (1R,4aR,10aR)-4a-cyano-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-1-carboxylate
CID 135024057

Frequently Asked Questions

What is the IUPAC name of cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate (CID 11382462) is cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](C)CCC(C#N)(C#N)[C@@H]1CC(C)=O.
What is the InChIKey of cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate?
The InChIKey is YRBYKUBDZJLGDA-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-5-24-15(22)18(16(23)25-6-2)12(3)7-8-17(10-19,11-20)14(18)9-13(4)21/h12,14H,5-9H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate?
cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (2S,6R)-3,3-dicyano-6-methyl-2-(2-oxopropyl)cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 11382462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).