butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate

C22H34N2O6 — CID 98541936

IUPACbutyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate
SMILESCCCCOC(=O)/C=C\C(=O)N1C[C@H](C)N(C(=O)/C=C\C(=O)OCCCC)C[C@@H]1C
InChIInChI=1S/C22H34N2O6/c1-5-7-13-29-21(27)11-9-19(25)23-15-18(4)24(16-17(23)3)20(26)10-12-22(28)30-14-8-6-2/h9-12,17-18H,5-8,13-16H2,1-4H3/b11-9-,12-10-/t17-,18-/m0/s1
InChIKeyMOKPUXYDMNIIEJ-AKVIFYCRSA-N
MW422.52 g/mol
LogP2.23
Rot. Bonds10

About butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate

butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate (PubChem CID 98541936) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate
PubChem CID98541936
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Namebutyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate
SMILESCCCCOC(=O)/C=C\C(=O)N1C[C@H](C)N(C(=O)/C=C\C(=O)OCCCC)C[C@@H]1C
InChIInChI=1S/C22H34N2O6/c1-5-7-13-29-21(27)11-9-19(25)23-15-18(4)24(16-17(23)3)20(26)10-12-22(28)30-14-8-6-2/h9-12,17-18H,5-8,13-16H2,1-4H3/b11-9-,12-10-/t17-,18-/m0/s1
InChIKeyMOKPUXYDMNIIEJ-AKVIFYCRSA-N
XLogP2.23
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate
CID 98541922
butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate
CID 98541935
CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate (CID 98541936) is butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate is CCCCOC(=O)/C=C\C(=O)N1C[C@H](C)N(C(=O)/C=C\C(=O)OCCCC)C[C@@H]1C.
What is the InChIKey of butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate?
The InChIKey is MOKPUXYDMNIIEJ-AKVIFYCRSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-5-7-13-29-21(27)11-9-19(25)23-15-18(4)24(16-17(23)3)20(26)10-12-22(28)30-14-8-6-2/h9-12,17-18H,5-8,13-16H2,1-4H3/b11-9-,12-10-/t17-,18-/m0/s1.
What are the key properties of butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate?
butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate has a molecular weight of 422.52 g/mol, XLogP of 2.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 98541936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).