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Methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate

C22H29NO4 — CID 135423511

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\CCc1ccccc1
InChIInChI=1S/C22H29NO4/c1-5-9-17(24)18-16(23-13-12-15-10-7-6-8-11-15)14-22(2,3)19(20(18)25)21(26)27-4/h6-8,10-11,19,25H,5,9,12-14H2,1-4H3/b23-16+
InChIKeyVSCOQLGILICHPB-XQNSMLJCSA-N
MW371.48 g/mol
LogP4.07
Rot. Bonds7

About Methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate

Methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate (PubChem CID 135423511) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound NameMethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate
PubChem CID135423511
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namemethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\CCc1ccccc1
InChIInChI=1S/C22H29NO4/c1-5-9-17(24)18-16(23-13-12-15-10-7-6-8-11-15)14-22(2,3)19(20(18)25)21(26)27-4/h6-8,10-11,19,25H,5,9,12-14H2,1-4H3/b23-16+
InChIKeyVSCOQLGILICHPB-XQNSMLJCSA-N
XLogP4.07
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.07
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-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate?
The IUPAC name of Methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate (CID 135423511) is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for Methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for Methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate is CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\CCc1ccccc1.
What is the InChIKey of Methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate?
The InChIKey is VSCOQLGILICHPB-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H29NO4/c1-5-9-17(24)18-16(23-13-12-15-10-7-6-8-11-15)14-22(2,3)19(20(18)25)21(26)27-4/h6-8,10-11,19,25H,5,9,12-14H2,1-4H3/b23-16+.
What are the key properties of Methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate?
Methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(2-phenylethylimino)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135423511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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