hexadecyl 3-(prop-2-enoylamino)propanoate

C22H41NO3 — CID 91712853

IUPAChexadecyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)18-19-23-21(24)4-2/h4H,2-3,5-20H2,1H3,(H,23,24)
InChIKeyWIOZKABCIJIXOA-UHFFFAOYSA-N
MW367.57 g/mol
LogP5.70
Rot. Bonds19

About hexadecyl 3-(prop-2-enoylamino)propanoate

hexadecyl 3-(prop-2-enoylamino)propanoate (PubChem CID 91712853) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is hexadecyl 3-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Namehexadecyl 3-(prop-2-enoylamino)propanoate
PubChem CID91712853
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Namehexadecyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)18-19-23-21(24)4-2/h4H,2-3,5-20H2,1H3,(H,23,24)
InChIKeyWIOZKABCIJIXOA-UHFFFAOYSA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.70
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

dodecyl 3-(prop-2-enoylamino)propanoate
CID 91739006
hexyl 4-(prop-2-enoylamino)butanoate
CID 170269478
butyl 4-(prop-2-enoylamino)butanoate
CID 170269473
dodecyl 3-(octanoylamino)propanoate
CID 91714455
(2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 100914638
N-heptadecylprop-2-enamide
CID 20727742
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
2-ethylhexyl 3-(prop-2-enoylamino)propanoate
CID 170269471
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-(prop-2-enoylamino)propanoate?
The IUPAC name of hexadecyl 3-(prop-2-enoylamino)propanoate (CID 91712853) is hexadecyl 3-(prop-2-enoylamino)propanoate.
What is the SMILES notation for hexadecyl 3-(prop-2-enoylamino)propanoate?
The canonical SMILES for hexadecyl 3-(prop-2-enoylamino)propanoate is C=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 3-(prop-2-enoylamino)propanoate?
The InChIKey is WIOZKABCIJIXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)18-19-23-21(24)4-2/h4H,2-3,5-20H2,1H3,(H,23,24).
What are the key properties of hexadecyl 3-(prop-2-enoylamino)propanoate?
hexadecyl 3-(prop-2-enoylamino)propanoate has a molecular weight of 367.57 g/mol, XLogP of 5.70, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 91712853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).