propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate

C13H19NO4 — CID 58298919

IUPACpropan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate
SMILESC=CC(=O)NCCCC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C13H19NO4/c1-4-12(16)14-9-5-6-11(15)7-8-13(17)18-10(2)3/h4,7-8,10H,1,5-6,9H2,2-3H3,(H,14,16)/b8-7+
InChIKeyFDGHLBKLTMLGBA-BQYQJAHWSA-N
MW253.30 g/mol
LogP1.15
Rot. Bonds8

About propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate

propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate (PubChem CID 58298919) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate
PubChem CID58298919
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namepropan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate
SMILESC=CC(=O)NCCCC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C13H19NO4/c1-4-12(16)14-9-5-6-11(15)7-8-13(17)18-10(2)3/h4,7-8,10H,1,5-6,9H2,2-3H3,(H,14,16)/b8-7+
InChIKeyFDGHLBKLTMLGBA-BQYQJAHWSA-N
XLogP1.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl (E)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
CID 44320584
Ethyl (2E,4S)-7-amino-4-[(tert-butoxycarbonyl)amino]-7-oxo-2-heptenoate
CID 6479817
ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 53340519
propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate
CID 58298934
propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate
CID 58298962
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl (E)-4-oxopent-2-enoate
CID 58349002
methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate
CID 58349005
(E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one
CID 58451769
ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
CID 59038128
ethyl (E,4S)-4-amino-7-(methylamino)-7-oxohept-2-enoate
CID 59038154
ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate
CID 59869348
methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate
CID 59869350

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate?
The IUPAC name of propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate (CID 58298919) is propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate is C=CC(=O)NCCCC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate?
The InChIKey is FDGHLBKLTMLGBA-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-12(16)14-9-5-6-11(15)7-8-13(17)18-10(2)3/h4,7-8,10H,1,5-6,9H2,2-3H3,(H,14,16)/b8-7+.
What are the key properties of propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate?
propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate has a molecular weight of 253.30 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate is sourced from PubChem (CID 58298919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).