trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate

C20H27NO8 — CID 15893083

IUPACtrimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate
SMILESCOC(=O)C(=C=NC1CCCCC1)C(C(=O)OC)C(C(C)=O)(C(C)=O)C(=O)OC
InChIInChI=1S/C20H27NO8/c1-12(22)20(13(2)23,19(26)29-5)16(18(25)28-4)15(17(24)27-3)11-21-14-9-7-6-8-10-14/h14,16H,6-10H2,1-5H3
InChIKeyDWPZKVQIUZBDAA-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.21
Rot. Bonds8

About trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate

trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate (PubChem CID 15893083) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate
PubChem CID15893083
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Nametrimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate
SMILESCOC(=O)C(=C=NC1CCCCC1)C(C(=O)OC)C(C(C)=O)(C(C)=O)C(=O)OC
InChIInChI=1S/C20H27NO8/c1-12(22)20(13(2)23,19(26)29-5)16(18(25)28-4)15(17(24)27-3)11-21-14-9-7-6-8-10-14/h14,16H,6-10H2,1-5H3
InChIKeyDWPZKVQIUZBDAA-UHFFFAOYSA-N
XLogP1.21
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(cyclohexyliminomethylidene)-3-methoxybutanedioate
CID 135004319
dimethyl 2-(cyclohexyliminomethylidene)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)butanedioate
CID 15255379
N,N'-dicyclohexylmethanediimine;propan-2-one
CID 142827484
dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate
CID 132561806
dimethyl 2-cyclohexylpropanedioate
CID 2793740
dimethyl 2-cyclohexyl-2,3-dihydroxybutanedioate
CID 141412517
N-cyclohexyl-1,1-dimethoxypropan-2-imine;1,1-dimethoxypropan-2-one
CID 157326609
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
methyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 134952784
methyl 3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 122389974
(1S)-1-amino-1-cyclohexylpropan-2-one
CID 59946338
1-amino-1-cycloheptylpropan-2-one
CID 54549167

Frequently Asked Questions

What is the IUPAC name of trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate (CID 15893083) is trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate is COC(=O)C(=C=NC1CCCCC1)C(C(=O)OC)C(C(C)=O)(C(C)=O)C(=O)OC.
What is the InChIKey of trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate?
The InChIKey is DWPZKVQIUZBDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO8/c1-12(22)20(13(2)23,19(26)29-5)16(18(25)28-4)15(17(24)27-3)11-21-14-9-7-6-8-10-14/h14,16H,6-10H2,1-5H3.
What are the key properties of trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate?
trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate has a molecular weight of 409.44 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 15893083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).