hexyl 4-(prop-2-enoylamino)butanoate

C13H23NO3 — CID 170269478

IUPAChexyl 4-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NCCCC(=O)OCCCCCC
InChIInChI=1S/C13H23NO3/c1-3-5-6-7-11-17-13(16)9-8-10-14-12(15)4-2/h4H,2-3,5-11H2,1H3,(H,14,15)
InChIKeyINGZGWVSEQGCPM-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.19
Rot. Bonds10

About hexyl 4-(prop-2-enoylamino)butanoate

hexyl 4-(prop-2-enoylamino)butanoate (PubChem CID 170269478) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is hexyl 4-(prop-2-enoylamino)butanoate.

Molecular Properties

Compound Namehexyl 4-(prop-2-enoylamino)butanoate
PubChem CID170269478
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namehexyl 4-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NCCCC(=O)OCCCCCC
InChIInChI=1S/C13H23NO3/c1-3-5-6-7-11-17-13(16)9-8-10-14-12(15)4-2/h4H,2-3,5-11H2,1H3,(H,14,15)
InChIKeyINGZGWVSEQGCPM-UHFFFAOYSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

butyl 4-(prop-2-enoylamino)butanoate
CID 170269473
hexadecyl 3-(prop-2-enoylamino)propanoate
CID 91712853
dodecyl 3-(prop-2-enoylamino)propanoate
CID 91739006
N-heptadecylprop-2-enamide
CID 20727742
(2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 100914638
hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91743644
nonyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91739004
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
nonyl 4-(nonylamino)butanoate
CID 142432007
dodecyl 6-acetamidohexanoate
CID 21259378
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(prop-2-enoylamino)butanoate?
The IUPAC name of hexyl 4-(prop-2-enoylamino)butanoate (CID 170269478) is hexyl 4-(prop-2-enoylamino)butanoate.
What is the SMILES notation for hexyl 4-(prop-2-enoylamino)butanoate?
The canonical SMILES for hexyl 4-(prop-2-enoylamino)butanoate is C=CC(=O)NCCCC(=O)OCCCCCC.
What is the InChIKey of hexyl 4-(prop-2-enoylamino)butanoate?
The InChIKey is INGZGWVSEQGCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-5-6-7-11-17-13(16)9-8-10-14-12(15)4-2/h4H,2-3,5-11H2,1H3,(H,14,15).
What are the key properties of hexyl 4-(prop-2-enoylamino)butanoate?
hexyl 4-(prop-2-enoylamino)butanoate has a molecular weight of 241.33 g/mol, XLogP of 2.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 170269478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).