methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate

C21H27NO4 — CID 135399268

IUPACmethyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-5-9-16(23)17-15(22-13-14-10-7-6-8-11-14)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+
InChIKeyZAXQLVFRJLGDAE-PXLXIMEGSA-N
MW357.45 g/mol
LogP4.03
Rot. Bonds6

About methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate

methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 135399268) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID135399268
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-5-9-16(23)17-15(22-13-14-10-7-6-8-11-14)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+
InChIKeyZAXQLVFRJLGDAE-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'}

Analyze methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate 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 methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (CID 135399268) is methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate is CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\Cc1ccccc1.
What is the InChIKey of methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is ZAXQLVFRJLGDAE-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H27NO4/c1-5-9-16(23)17-15(22-13-14-10-7-6-8-11-14)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 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
methyl 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-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 4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135399268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).