methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate

C12H19NO4 — CID 134995250

IUPACmethyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(C)/C=N/C(C)(C)COC(C)=O
InChIInChI=1S/C12H19NO4/c1-9(6-11(15)16-5)7-13-12(3,4)8-17-10(2)14/h6-7H,8H2,1-5H3/b9-6+,13-7+
InChIKeyHPQOMUSFRYBZMI-KTKDNUBYSA-N
MW241.29 g/mol
LogP1.52
Rot. Bonds5

About methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate

methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate (PubChem CID 134995250) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate
PubChem CID134995250
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(C)/C=N/C(C)(C)COC(C)=O
InChIInChI=1S/C12H19NO4/c1-9(6-11(15)16-5)7-13-12(3,4)8-17-10(2)14/h6-7H,8H2,1-5H3/b9-6+,13-7+
InChIKeyHPQOMUSFRYBZMI-KTKDNUBYSA-N
XLogP1.52
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate (CID 134995250) is methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate is COC(=O)/C=C(C)/C=N/C(C)(C)COC(C)=O.
What is the InChIKey of methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate?
The InChIKey is HPQOMUSFRYBZMI-KTKDNUBYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-9(6-11(15)16-5)7-13-12(3,4)8-17-10(2)14/h6-7H,8H2,1-5H3/b9-6+,13-7+.
What are the key properties of methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate?
methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(1-acetyloxy-2-methylpropan-2-yl)imino-3-methylbut-2-enoate is sourced from PubChem (CID 134995250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).