propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate

C12H17NO5 — CID 59532829

IUPACpropan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate
SMILESC=CC(=O)OCCNC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C12H17NO5/c1-4-11(15)17-8-7-13-10(14)5-6-12(16)18-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,13,14)/b6-5+
InChIKeyNEYWVPRQEXJKGN-AATRIKPKSA-N
MW255.27 g/mol
LogP0.34
Rot. Bonds7

About propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate

propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate (PubChem CID 59532829) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate
PubChem CID59532829
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namepropan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate
SMILESC=CC(=O)OCCNC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C12H17NO5/c1-4-11(15)17-8-7-13-10(14)5-6-12(16)18-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,13,14)/b6-5+
InChIKeyNEYWVPRQEXJKGN-AATRIKPKSA-N
XLogP0.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate?
The IUPAC name of propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate (CID 59532829) is propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate is C=CC(=O)OCCNC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate?
The InChIKey is NEYWVPRQEXJKGN-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17NO5/c1-4-11(15)17-8-7-13-10(14)5-6-12(16)18-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,13,14)/b6-5+.
What are the key properties of propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate?
propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate has a molecular weight of 255.27 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-oxo-4-(2-prop-2-enoyloxyethylamino)but-2-enoate is sourced from PubChem (CID 59532829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).