6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid

C12H19NO4 — CID 90782649

IUPAC6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid
SMILESCC=CC(=O)OCC(CC=C(C)C(=O)O)NC
InChIInChI=1S/C12H19NO4/c1-4-5-11(14)17-8-10(13-3)7-6-9(2)12(15)16/h4-6,10,13H,7-8H2,1-3H3,(H,15,16)
InChIKeyFRTYGGSWAANUFZ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.11
Rot. Bonds7

About 6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid

6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid (PubChem CID 90782649) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid.

Molecular Properties

Compound Name6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid
PubChem CID90782649
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid
SMILESCC=CC(=O)OCC(CC=C(C)C(=O)O)NC
InChIInChI=1S/C12H19NO4/c1-4-5-11(14)17-8-10(13-3)7-6-9(2)12(15)16/h4-6,10,13H,7-8H2,1-3H3,(H,15,16)
InChIKeyFRTYGGSWAANUFZ-UHFFFAOYSA-N
XLogP1.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid?
The IUPAC name of 6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid (CID 90782649) is 6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid.
What is the SMILES notation for 6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid?
The canonical SMILES for 6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid is CC=CC(=O)OCC(CC=C(C)C(=O)O)NC.
What is the InChIKey of 6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid?
The InChIKey is FRTYGGSWAANUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-5-11(14)17-8-10(13-3)7-6-9(2)12(15)16/h4-6,10,13H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid?
6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid is sourced from PubChem (CID 90782649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).