propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate

C16H25NO4 — CID 58298962

IUPACpropan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate
SMILESC=C(C)C(=O)NCCCCCC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C16H25NO4/c1-12(2)16(20)17-11-7-5-6-8-14(18)9-10-15(19)21-13(3)4/h9-10,13H,1,5-8,11H2,2-4H3,(H,17,20)/b10-9+
InChIKeyCWKFUVYGWKPNKJ-MDZDMXLPSA-N
MW295.38 g/mol
LogP2.32
Rot. Bonds10

About propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate

propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate (PubChem CID 58298962) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate
PubChem CID58298962
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namepropan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate
SMILESC=C(C)C(=O)NCCCCCC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C16H25NO4/c1-12(2)16(20)17-11-7-5-6-8-14(18)9-10-15(19)21-13(3)4/h9-10,13H,1,5-8,11H2,2-4H3,(H,17,20)/b10-9+
InChIKeyCWKFUVYGWKPNKJ-MDZDMXLPSA-N
XLogP2.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.32
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

2-Butenedioic acid (2Z)-, 1-[1-methyl-2-[[(9Z)-1-oxo-9-octadecen-1-yl]amino]ethyl] ester
CID 6437276
methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate
CID 11633218
ethyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate
CID 16118460
methyl (E,4R)-4-(2-oxohexadecanoylamino)oct-2-enoate
CID 44410721
ethyl (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoate
CID 44562674
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
4-[1-(Octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid
CID 106838
(2Z)-4-({1-[(9Z)-octadec-9-enamido]propan-2-yl}oxy)-4-oxobut-2-enoic acid
CID 102269068
(Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid
CID 139594284
(2S)-4-methyl-2-octyl-5-oxo-N-prop-2-enyl-2H-furan-3-carboxamide
CID 9994549
N-hexyl-2-[2-(hexylamino)-2-oxoethyl]-5-oxo-2H-furan-3-carboxamide
CID 49804411

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate?
The IUPAC name of propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate (CID 58298962) is propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate.
What is the SMILES notation for propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate?
The canonical SMILES for propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate is C=C(C)C(=O)NCCCCCC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate?
The InChIKey is CWKFUVYGWKPNKJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H25NO4/c1-12(2)16(20)17-11-7-5-6-8-14(18)9-10-15(19)21-13(3)4/h9-10,13H,1,5-8,11H2,2-4H3,(H,17,20)/b10-9+.
What are the key properties of propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate?
propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate has a molecular weight of 295.38 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate is sourced from PubChem (CID 58298962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).