methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate

C24H33NO6 — CID 135423512

IUPACmethyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H33NO6/c1-7-8-17(26)20-16(14-24(2,3)21(22(20)27)23(28)31-6)25-12-11-15-9-10-18(29-4)19(13-15)30-5/h9-10,13,21,27H,7-8,11-12,14H2,1-6H3/b25-16+
InChIKeyIITZEQOZNBYQOW-PCLIKHOPSA-N
MW431.53 g/mol
LogP4.09
Rot. Bonds9

About methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate

methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 135423512) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID135423512
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Namemethyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H33NO6/c1-7-8-17(26)20-16(14-24(2,3)21(22(20)27)23(28)31-6)25-12-11-15-9-10-18(29-4)19(13-15)30-5/h9-10,13,21,27H,7-8,11-12,14H2,1-6H3/b25-16+
InChIKeyIITZEQOZNBYQOW-PCLIKHOPSA-N
XLogP4.09
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (CID 135423512) is methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-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\CCc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is IITZEQOZNBYQOW-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H33NO6/c1-7-8-17(26)20-16(14-24(2,3)21(22(20)27)23(28)31-6)25-12-11-15-9-10-18(29-4)19(13-15)30-5/h9-10,13,21,27H,7-8,11-12,14H2,1-6H3/b25-16+.
What are the key properties of methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butanoyl-4-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135423512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).