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

C31H46N2O8 — CID 135423514

IUPACmethyl 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
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N/CC(C)/N=C1\CC(C)(C)C(C(=O)OC)C(O)=C1C(=O)CCC
InChIInChI=1S/C31H46N2O8/c1-10-12-20(34)22-18(14-30(4,5)24(26(22)36)28(38)40-8)32-16-17(3)33-19-15-31(6,7)25(29(39)41-9)27(37)23(19)21(35)13-11-2/h17,24-25,36-37H,10-16H2,1-9H3/b32-18-,33-19+
InChIKeyHQHLOEHPUCTBAA-DHSSLTKXSA-N
MW574.72 g/mol
LogP5.06
Rot. Bonds11

About 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

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 (PubChem CID 135423514) has the molecular formula C31H46N2O8 and a molecular weight of 574.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID135423514
Molecular FormulaC31H46N2O8
Molecular Weight574.72 g/mol
Exact Mass574.33
IUPAC Namemethyl 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
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N/CC(C)/N=C1\CC(C)(C)C(C(=O)OC)C(O)=C1C(=O)CCC
InChIInChI=1S/C31H46N2O8/c1-10-12-20(34)22-18(14-30(4,5)24(26(22)36)28(38)40-8)32-16-17(3)33-19-15-31(6,7)25(29(39)41-9)27(37)23(19)21(35)13-11-2/h17,24-25,36-37H,10-16H2,1-9H3/b32-18-,33-19+
InChIKeyHQHLOEHPUCTBAA-DHSSLTKXSA-N
XLogP5.06
TPSA151.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-amino-3-butanoyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 135423474
Methyl 3-butanoyl-6,6-dimethyl-2-oxo-4-(prop-2-enylamino)cyclohex-3-ene-1-carboxylate
CID 135423518
Methyl 3-butanoyl-6,6-dimethyl-4-(methylamino)-2-oxocyclohex-3-ene-1-carboxylate
CID 135401753
(E)-methyl 5-(1-(hexylamino)ethylidene)-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 135426518
Methyl (5E)-5-({[2-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)propyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 135403700
Methyl 2,2-dimethyl-5-[1-(methylamino)ethylidene]-4,6-dioxocyclohexanecarboxylate
CID 135403702
Methyl 3-butanoyl-6,6-dimethyl-2-oxo-4-(propan-2-ylamino)cyclohex-3-ene-1-carboxylate
CID 135423489
Methyl 3-butanoyl-4-(tert-butylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 135423524
2-[[(1E)-1-(3-methoxycarbonyl-4,4-dimethyl-2,6-dioxocyclohexylidene)butyl]amino]acetic acid
CID 135449199
(E)-methyl 5-(1-((2-hydroxyethyl)amino)pentylidene)-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 135449567
6-[(2-Butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]hexanoic acid
CID 135423520
Methyl 2,2-dimethyl-4,6-dioxo-5-[1-(propylamino)butylidene]cyclohexanecarboxylate
CID 135403420

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N/CC(C)/N=C1\CC(C)(C)C(C(=O)OC)C(O)=C1C(=O)CCC.
What is the InChIKey of 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?
The InChIKey is HQHLOEHPUCTBAA-DHSSLTKXSA-N. The full InChI is InChI=1S/C31H46N2O8/c1-10-12-20(34)22-18(14-30(4,5)24(26(22)36)28(38)40-8)32-16-17(3)33-19-15-31(6,7)25(29(39)41-9)27(37)23(19)21(35)13-11-2/h17,24-25,36-37H,10-16H2,1-9H3/b32-18-,33-19+.
What are the key properties of 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?
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 has a molecular weight of 574.72 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135423514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).