propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate

C14H21NO4 — CID 58298934

IUPACpropan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate
SMILESC=C(C)C(=O)NCCCC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C14H21NO4/c1-10(2)14(18)15-9-5-6-12(16)7-8-13(17)19-11(3)4/h7-8,11H,1,5-6,9H2,2-4H3,(H,15,18)/b8-7+
InChIKeyQDDWQZWRQGZJMH-BQYQJAHWSA-N
MW267.33 g/mol
LogP1.54
Rot. Bonds8

About propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate

propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate (PubChem CID 58298934) has the molecular formula C14H21NO4 and a molecular weight of 267.33 g/mol. Its IUPAC name is propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate
PubChem CID58298934
Molecular FormulaC14H21NO4
Molecular Weight267.33 g/mol
Exact Mass267.15
IUPAC Namepropan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate
SMILESC=C(C)C(=O)NCCCC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C14H21NO4/c1-10(2)14(18)15-9-5-6-12(16)7-8-13(17)19-11(3)4/h7-8,11H,1,5-6,9H2,2-4H3,(H,15,18)/b8-7+
InChIKeyQDDWQZWRQGZJMH-BQYQJAHWSA-N
XLogP1.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.54
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 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate
CID 3319039
ethyl (2E)-3-[N-(2-cyclohex-1-enylethyl)carbamoyl]prop-2-enoate
CID 5792020
Methyl (2e)-6-acetamido-2-methyl-5-oxo-4-(pent-3-yloxy)hex-2-enoate
CID 129741091
ethyl (E)-2-methyl-3-[(2S)-5-oxopyrrolidin-2-yl]prop-2-enoate
CID 135039747
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)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate
CID 58298919
propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate
CID 58298962
2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide
CID 58451747
(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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate?
The IUPAC name of propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate (CID 58298934) is propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate.
What is the SMILES notation for propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate?
The canonical SMILES for propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate is C=C(C)C(=O)NCCCC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate?
The InChIKey is QDDWQZWRQGZJMH-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(2)14(18)15-9-5-6-12(16)7-8-13(17)19-11(3)4/h7-8,11H,1,5-6,9H2,2-4H3,(H,15,18)/b8-7+.
What are the key properties of propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate?
propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate has a molecular weight of 267.33 g/mol, XLogP of 1.54, 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)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate is sourced from PubChem (CID 58298934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).