methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C21H27NO4 — CID 135423506

IUPACmethyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCC/C(=N\Cc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C21H27NO4/c1-5-9-15(22-13-14-10-7-6-8-11-14)17-16(23)12-21(2,3)18(19(17)24)20(25)26-4/h6-8,10-11,18,24H,5,9,12-13H2,1-4H3/b22-15+
InChIKeyWBZVRWMIDKNGRM-PXLXIMEGSA-N
MW357.45 g/mol
LogP4.03
Rot. Bonds6

About methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 135423506) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID135423506
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCC/C(=N\Cc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIInChI=1S/C21H27NO4/c1-5-9-15(22-13-14-10-7-6-8-11-14)17-16(23)12-21(2,3)18(19(17)24)20(25)26-4/h6-8,10-11,18,24H,5,9,12-13H2,1-4H3/b22-15+
InChIKeyWBZVRWMIDKNGRM-PXLXIMEGSA-N
XLogP4.03
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 135423506) is methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CCC/C(=N\Cc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O.
What is the InChIKey of methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is WBZVRWMIDKNGRM-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H27NO4/c1-5-9-15(22-13-14-10-7-6-8-11-14)17-16(23)12-21(2,3)18(19(17)24)20(25)26-4/h6-8,10-11,18,24H,5,9,12-13H2,1-4H3/b22-15+.
What are the key properties of methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135423506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).