4-(prop-2-enoylamino)butyl 3-oxopentanoate

C12H19NO4 — CID 57058394

IUPAC4-(prop-2-enoylamino)butyl 3-oxopentanoate
SMILESC=CC(=O)NCCCCOC(=O)CC(=O)CC
InChIInChI=1S/C12H19NO4/c1-3-10(14)9-12(16)17-8-6-5-7-13-11(15)4-2/h4H,2-3,5-9H2,1H3,(H,13,15)
InChIKeyWOVDOQCAUOZMPL-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.98
Rot. Bonds9

About 4-(prop-2-enoylamino)butyl 3-oxopentanoate

4-(prop-2-enoylamino)butyl 3-oxopentanoate (PubChem CID 57058394) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-(prop-2-enoylamino)butyl 3-oxopentanoate.

Molecular Properties

Compound Name4-(prop-2-enoylamino)butyl 3-oxopentanoate
PubChem CID57058394
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-(prop-2-enoylamino)butyl 3-oxopentanoate
SMILESC=CC(=O)NCCCCOC(=O)CC(=O)CC
InChIInChI=1S/C12H19NO4/c1-3-10(14)9-12(16)17-8-6-5-7-13-11(15)4-2/h4H,2-3,5-9H2,1H3,(H,13,15)
InChIKeyWOVDOQCAUOZMPL-UHFFFAOYSA-N
XLogP0.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(Acryloylamino)ethyl 3-oxobutanoate
CID 22183013
N-[4-(4-methyl-2-oxooxan-4-yl)oxybutyl]prop-2-enamide
CID 20214167
4-(2-Methylprop-2-enoylamino)butyl 3-oxopentanoate
CID 21863300
1-(Prop-2-enoylamino)butan-2-yl 3-oxopentanoate
CID 53996731
2-(2-Methylprop-2-enoylamino)ethyl 3-oxopentanoate
CID 54548097
2-(Prop-2-enoylamino)ethyl 3-oxopentanoate
CID 54548249
4-(Prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate
CID 58451795
1-(2-Methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate
CID 87498653
[3-Oxo-1-(prop-2-enoylamino)pentyl] acetate
CID 87556945
1-(Prop-2-enoylamino)ethyl 3-oxobutanoate
CID 89051458
1-(2-Methylprop-2-enoylamino)butyl 3-oxopentanoate
CID 140447532
4-(Prop-2-enoylamino)butyl butanoate
CID 170269460

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enoylamino)butyl 3-oxopentanoate?
The IUPAC name of 4-(prop-2-enoylamino)butyl 3-oxopentanoate (CID 57058394) is 4-(prop-2-enoylamino)butyl 3-oxopentanoate.
What is the SMILES notation for 4-(prop-2-enoylamino)butyl 3-oxopentanoate?
The canonical SMILES for 4-(prop-2-enoylamino)butyl 3-oxopentanoate is C=CC(=O)NCCCCOC(=O)CC(=O)CC.
What is the InChIKey of 4-(prop-2-enoylamino)butyl 3-oxopentanoate?
The InChIKey is WOVDOQCAUOZMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-10(14)9-12(16)17-8-6-5-7-13-11(15)4-2/h4H,2-3,5-9H2,1H3,(H,13,15).
What are the key properties of 4-(prop-2-enoylamino)butyl 3-oxopentanoate?
4-(prop-2-enoylamino)butyl 3-oxopentanoate has a molecular weight of 241.29 g/mol, XLogP of 0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enoylamino)butyl 3-oxopentanoate is sourced from PubChem (CID 57058394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).