ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate

C38H63N2O16+ — CID 158728248

IUPACethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate
SMILESC.C.C=C(C)C(=O)OCCOC(=O)OCCN1CC[CH+]C1=O.C=COC(C)=O.CCC(C)(CC(C)OC(C)=O)C(=O)OCCOC(=O)OCCN1CCCC1=O
InChIInChI=1S/C19H31NO8.C13H18NO6.C4H6O2.2CH4/c1-5-19(4,13-14(2)28-15(3)21)17(23)25-11-12-27-18(24)26-10-9-20-8-6-7-16(20)22;1-10(2)12(16)18-8-9-20-13(17)19-7-6-14-5-3-4-11(14)15;1-3-6-4(2)5;;/h14H,5-13H2,1-4H3;4H,1,3,5-9H2,2H3;3H,1H2,2H3;2*1H4/q;+1;;;
InChIKeyIKTWDPKNYQIDSC-UHFFFAOYSA-N
MW803.92 g/mol
LogP4.72
Rot. Bonds19

About ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate

ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate (PubChem CID 158728248) has the molecular formula C38H63N2O16+ and a molecular weight of 803.92 g/mol. Its IUPAC name is ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Nameethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate
PubChem CID158728248
Molecular FormulaC38H63N2O16+
Molecular Weight803.92 g/mol
Exact Mass803.42
IUPAC Nameethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate
SMILESC.C.C=C(C)C(=O)OCCOC(=O)OCCN1CC[CH+]C1=O.C=COC(C)=O.CCC(C)(CC(C)OC(C)=O)C(=O)OCCOC(=O)OCCN1CCCC1=O
InChIInChI=1S/C19H31NO8.C13H18NO6.C4H6O2.2CH4/c1-5-19(4,13-14(2)28-15(3)21)17(23)25-11-12-27-18(24)26-10-9-20-8-6-7-16(20)22;1-10(2)12(16)18-8-9-20-13(17)19-7-6-14-5-3-4-11(14)15;1-3-6-4(2)5;;/h14H,5-13H2,1-4H3;4H,1,3,5-9H2,2H3;3H,1H2,2H3;2*1H4/q;+1;;;
InChIKeyIKTWDPKNYQIDSC-UHFFFAOYSA-N
XLogP4.72
TPSA216.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.92
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate with MolForge

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Related Compounds

1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 160906262
2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 123773903
2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2,2,3-trimethylbutanoate
CID 130382780
2-[3-(2-oxopyrrolidin-1-yl)propoxy]ethyl 2-methylprop-2-enoate
CID 139715962
2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate
CID 175623661
3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 159769867
5-(2-oxopyrrolidin-1-yl)pentoxymethyl 2-methylprop-2-enoate
CID 139715946
1-(2-oxopyrrolidin-1-yl)pentan-3-yl acetate
CID 159544369
ethenyl acetate;2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 159266076
7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate
CID 134604808
2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046
2-methyl-N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide;2-methyl-N-[2-(2-oxoazepan-1-yl)ethyl]prop-2-enamide;1-(2-oxoazepan-1-yl)ethyl 2-methylprop-2-enoate;2-(2-oxoazepan-1-yl)ethyl 2-methylprop-2-enoate;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide;N-[2-(2-oxoazepan-1-yl)ethyl]prop-2-enamide;1-(2-oxoazepan-1-yl)ethyl prop-2-enoate;2-(2-oxoazepan-1-yl)ethyl prop-2-enoate
CID 158398329

Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate?
The IUPAC name of ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate (CID 158728248) is ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate.
What is the SMILES notation for ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate?
The canonical SMILES for ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate is C.C.C=C(C)C(=O)OCCOC(=O)OCCN1CC[CH+]C1=O.C=COC(C)=O.CCC(C)(CC(C)OC(C)=O)C(=O)OCCOC(=O)OCCN1CCCC1=O.
What is the InChIKey of ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate?
The InChIKey is IKTWDPKNYQIDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO8.C13H18NO6.C4H6O2.2CH4/c1-5-19(4,13-14(2)28-15(3)21)17(23)25-11-12-27-18(24)26-10-9-20-8-6-7-16(20)22;1-10(2)12(16)18-8-9-20-13(17)19-7-6-14-5-3-4-11(14)15;1-3-6-4(2)5;;/h14H,5-13H2,1-4H3;4H,1,3,5-9H2,2H3;3H,1H2,2H3;2*1H4/q;+1;;;.
What are the key properties of ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate?
ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate has a molecular weight of 803.92 g/mol, XLogP of 4.72, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate is sourced from PubChem (CID 158728248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).