methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate

C20H33NO4 — CID 136857035

IUPACmethyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCCCC/N=C1\CC(C)(C)[C@H](C(=O)OC)C(O)=C1C(=O)CCC
InChIInChI=1S/C20H33NO4/c1-6-8-9-10-12-21-14-13-20(3,4)17(19(24)25-5)18(23)16(14)15(22)11-7-2/h17,23H,6-13H2,1-5H3/b21-14+/t17-/m0/s1
InChIKeyFIEVNUPRUUEFFT-JPOGYNCRSA-N
MW351.49 g/mol
LogP4.41
Rot. Bonds9

About methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate

methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 136857035) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID136857035
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Namemethyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCCCC/N=C1\CC(C)(C)[C@H](C(=O)OC)C(O)=C1C(=O)CCC
InChIInChI=1S/C20H33NO4/c1-6-8-9-10-12-21-14-13-20(3,4)17(19(24)25-5)18(23)16(14)15(22)11-7-2/h17,23H,6-13H2,1-5H3/b21-14+/t17-/m0/s1
InChIKeyFIEVNUPRUUEFFT-JPOGYNCRSA-N
XLogP4.41
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S)-3-butanoyl-4-hexylimino-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

Related Compounds

methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136856999
methyl 3-butanoyl-4-[2-[(2-butanoyl-3-hydroxy-4-methoxycarbonyl-5,5-dimethylcyclohex-2-en-1-ylidene)amino]propylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135423514
methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857021
methyl (1R)-3-butanoyl-2-hydroxy-4-(4-methoxyphenyl)imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135608996
methyl (1S)-3-butanoyl-2-hydroxy-4-(4-methoxyphenyl)imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135608997
methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate
CID 135423515
methyl 3-butanoyl-4-(3,4-dimethylphenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135423521
methyl (1R)-3-butanoyl-2-hydroxy-4-(2-methoxyphenyl)imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135856647
methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135467181
methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate
CID 135528349
methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692
methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136782857

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (CID 136857035) is methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate is CCCCCC/N=C1\CC(C)(C)[C@H](C(=O)OC)C(O)=C1C(=O)CCC.
What is the InChIKey of methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is FIEVNUPRUUEFFT-JPOGYNCRSA-N. The full InChI is InChI=1S/C20H33NO4/c1-6-8-9-10-12-21-14-13-20(3,4)17(19(24)25-5)18(23)16(14)15(22)11-7-2/h17,23H,6-13H2,1-5H3/b21-14+/t17-/m0/s1.
What are the key properties of methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 136857035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).