6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate

C18H27NO5 — CID 158590908

IUPAC6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate
SMILESC=CN1CCC(C(=O)OCCCCCCOC(=O)/C(C)=C\C)C1=O
InChIInChI=1S/C18H27NO5/c1-4-14(3)17(21)23-12-8-6-7-9-13-24-18(22)15-10-11-19(5-2)16(15)20/h4-5,15H,2,6-13H2,1,3H3/b14-4-
InChIKeyGHVZNPVPKCPKPB-CPSFFCFKSA-N
MW337.42 g/mol
LogP2.59
Rot. Bonds10

About 6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate

6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 158590908) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate
PubChem CID158590908
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate
SMILESC=CN1CCC(C(=O)OCCCCCCOC(=O)/C(C)=C\C)C1=O
InChIInChI=1S/C18H27NO5/c1-4-14(3)17(21)23-12-8-6-7-9-13-24-18(22)15-10-11-19(5-2)16(15)20/h4-5,15H,2,6-13H2,1,3H3/b14-4-
InChIKeyGHVZNPVPKCPKPB-CPSFFCFKSA-N
XLogP2.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1-ethenyl-2-oxopyrrolidine-3-carbonyl)amino]ethyl (Z)-2-methylbut-2-enoate
CID 158590907
1-ethenyl-2-oxopyrrolidine-3-carboxamide
CID 134257442
undec-10-enyl (E)-2-methylbut-2-enoate
CID 91701288
undecyl (E)-2-methylbut-2-enoate
CID 91701896
2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate
CID 173433253
[7-methyl-8-(2-methylbut-2-enoyloxy)octyl] 2-methylbut-2-enoate
CID 91245121
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194
ethenyl 2-chloro-2-(1-ethenyl-2-oxopyrrolidin-3-yl)acetate
CID 139994557
1-ethenyl-3-ethylpyrrolidin-2-one
CID 14205343
[(E)-oct-5-enyl] (E)-2-methylbut-2-enoate
CID 102116652
[(E)-non-5-enyl] (E)-2-methylbut-2-enoate
CID 102116658
(2-oxoimidazolidin-1-yl) 2-methylbut-2-enoate
CID 175211358

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of 6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate (CID 158590908) is 6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate is C=CN1CCC(C(=O)OCCCCCCOC(=O)/C(C)=C\C)C1=O.
What is the InChIKey of 6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is GHVZNPVPKCPKPB-CPSFFCFKSA-N. The full InChI is InChI=1S/C18H27NO5/c1-4-14(3)17(21)23-12-8-6-7-9-13-24-18(22)15-10-11-19(5-2)16(15)20/h4-5,15H,2,6-13H2,1,3H3/b14-4-.
What are the key properties of 6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate?
6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 158590908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).