ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate

C26H44N2O6 — CID 144954433

IUPACethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1c(C)c(NC(C)=O)c(C)c(NC(C)=O)c1C.CC.CC.CC
InChIInChI=1S/C20H26N2O6.3C2H6/c1-10(2)19(25)27-8-9-28-20(26)16-11(3)17(21-14(6)23)13(5)18(12(16)4)22-15(7)24;3*1-2/h1,8-9H2,2-7H3,(H,21,23)(H,22,24);3*1-2H3
InChIKeyXATWYLZUFNKWJS-UHFFFAOYSA-N
MW480.65 g/mol
LogP5.88
Rot. Bonds7

About ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate

ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate (PubChem CID 144954433) has the molecular formula C26H44N2O6 and a molecular weight of 480.65 g/mol. Its IUPAC name is ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate.

Molecular Properties

Compound Nameethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate
PubChem CID144954433
Molecular FormulaC26H44N2O6
Molecular Weight480.65 g/mol
Exact Mass480.32
IUPAC Nameethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1c(C)c(NC(C)=O)c(C)c(NC(C)=O)c1C.CC.CC.CC
InChIInChI=1S/C20H26N2O6.3C2H6/c1-10(2)19(25)27-8-9-28-20(26)16-11(3)17(21-14(6)23)13(5)18(12(16)4)22-15(7)24;3*1-2/h1,8-9H2,2-7H3,(H,21,23)(H,22,24);3*1-2H3
InChIKeyXATWYLZUFNKWJS-UHFFFAOYSA-N
XLogP5.88
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.88
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate
CID 156721369
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate
CID 165037953
2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate
CID 101240629
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate?
The IUPAC name of ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate (CID 144954433) is ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate.
What is the SMILES notation for ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate?
The canonical SMILES for ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate is C=C(C)C(=O)OCCOC(=O)c1c(C)c(NC(C)=O)c(C)c(NC(C)=O)c1C.CC.CC.CC.
What is the InChIKey of ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate?
The InChIKey is XATWYLZUFNKWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6.3C2H6/c1-10(2)19(25)27-8-9-28-20(26)16-11(3)17(21-14(6)23)13(5)18(12(16)4)22-15(7)24;3*1-2/h1,8-9H2,2-7H3,(H,21,23)(H,22,24);3*1-2H3.
What are the key properties of ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate?
ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate has a molecular weight of 480.65 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate is sourced from PubChem (CID 144954433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).