2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate

C91H137N5O17 — CID 160646077

IUPAC2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate
SMILESCCCCOCCOC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.CCOC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.CCOCCOC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.COCCCCC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.COCCCCC1=C/C(=C(/C#N)C(=O)OCC(C)C)CCC1
InChIInChI=1S/C20H31NO4.C19H29NO3.C18H27NO4.C18H27NO3.C16H23NO3/c1-3-4-12-24-13-14-25-20(22)19(16-21)18-10-7-9-17(15-18)8-5-6-11-23-2;1-22-12-5-3-8-16-9-7-10-17(14-16)18(15-20)19(21)11-4-6-13-23-2;1-3-22-11-12-23-18(20)17(14-19)16-9-6-8-15(13-16)7-4-5-10-21-2;1-14(2)13-22-18(20)17(12-19)16-9-6-8-15(11-16)7-4-5-10-21-3;1-3-20-16(18)15(12-17)14-9-6-8-13(11-14)7-4-5-10-19-2/h15H,3-14H2,1-2H3;14H,3-13H2,1-2H3;13H,3-12H2,1-2H3;11,14H,4-10,13H2,1-3H3;11H,3-10H2,1-2H3/b19-18-;18-17-;2*17-16-;15-14-
InChIKeyRJULYLADGKOBJR-WXPQOYISSA-N
MW1573.11 g/mol
LogP18.76
Rot. Bonds48

About 2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate

2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate (PubChem CID 160646077) has the molecular formula C91H137N5O17 and a molecular weight of 1573.11 g/mol. Its IUPAC name is 2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Name2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate
PubChem CID160646077
Molecular FormulaC91H137N5O17
Molecular Weight1573.11 g/mol
Exact Mass1572.00
IUPAC Name2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate
SMILESCCCCOCCOC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.CCOC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.CCOCCOC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.COCCCCC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.COCCCCC1=C/C(=C(/C#N)C(=O)OCC(C)C)CCC1
InChIInChI=1S/C20H31NO4.C19H29NO3.C18H27NO4.C18H27NO3.C16H23NO3/c1-3-4-12-24-13-14-25-20(22)19(16-21)18-10-7-9-17(15-18)8-5-6-11-23-2;1-22-12-5-3-8-16-9-7-10-17(14-16)18(15-20)19(21)11-4-6-13-23-2;1-3-22-11-12-23-18(20)17(14-19)16-9-6-8-15(13-16)7-4-5-10-21-2;1-14(2)13-22-18(20)17(12-19)16-9-6-8-15(11-16)7-4-5-10-21-3;1-3-20-16(18)15(12-17)14-9-6-8-13(11-14)7-4-5-10-19-2/h15H,3-14H2,1-2H3;14H,3-13H2,1-2H3;13H,3-12H2,1-2H3;11,14H,4-10,13H2,1-3H3;11H,3-10H2,1-2H3/b19-18-;18-17-;2*17-16-;15-14-
InChIKeyRJULYLADGKOBJR-WXPQOYISSA-N
XLogP18.76
TPSA315.06 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.11
LogP ≤ 518.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate 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

2-ethoxyethyl (2E)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate;molecular hydrogen
CID 144511725
4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate
CID 146177832
2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
CID 153391286
3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 78319863
2-methylpropyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
CID 163697076
2-methylpropyl 5-ethoxypentanoate
CID 134561758
ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate
CID 143062914
2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528748
2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate
CID 138528715
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
3-[3-(2-methoxyethoxy)propyl]cyclopent-2-en-1-one
CID 103413630

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of 2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate (CID 160646077) is 2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for 2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for 2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate is CCCCOCCOC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.CCOC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.CCOCCOC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.COCCCCC(=O)/C(C#N)=C1\C=C(CCCCOC)CCC1.COCCCCC1=C/C(=C(/C#N)C(=O)OCC(C)C)CCC1.
What is the InChIKey of 2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is RJULYLADGKOBJR-WXPQOYISSA-N. The full InChI is InChI=1S/C20H31NO4.C19H29NO3.C18H27NO4.C18H27NO3.C16H23NO3/c1-3-4-12-24-13-14-25-20(22)19(16-21)18-10-7-9-17(15-18)8-5-6-11-23-2;1-22-12-5-3-8-16-9-7-10-17(14-16)18(15-20)19(21)11-4-6-13-23-2;1-3-22-11-12-23-18(20)17(14-19)16-9-6-8-15(13-16)7-4-5-10-21-2;1-14(2)13-22-18(20)17(12-19)16-9-6-8-15(11-16)7-4-5-10-21-3;1-3-20-16(18)15(12-17)14-9-6-8-13(11-14)7-4-5-10-19-2/h15H,3-14H2,1-2H3;14H,3-13H2,1-2H3;13H,3-12H2,1-2H3;11,14H,4-10,13H2,1-3H3;11H,3-10H2,1-2H3/b19-18-;18-17-;2*17-16-;15-14-.
What are the key properties of 2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate?
2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 1573.11 g/mol, XLogP of 18.76, 48 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 160646077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).