dodecyl 3-(prop-2-enoylamino)propanoate

C18H33NO3 — CID 91739006

IUPACdodecyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C18H33NO3/c1-3-5-6-7-8-9-10-11-12-13-16-22-18(21)14-15-19-17(20)4-2/h4H,2-3,5-16H2,1H3,(H,19,20)
InChIKeyDRTDMOMXTHYZLJ-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.14
Rot. Bonds15

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

dodecyl 3-(prop-2-enoylamino)propanoate (PubChem CID 91739006) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is dodecyl 3-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Namedodecyl 3-(prop-2-enoylamino)propanoate
PubChem CID91739006
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Namedodecyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C18H33NO3/c1-3-5-6-7-8-9-10-11-12-13-16-22-18(21)14-15-19-17(20)4-2/h4H,2-3,5-16H2,1H3,(H,19,20)
InChIKeyDRTDMOMXTHYZLJ-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.14
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

hexadecyl 3-(prop-2-enoylamino)propanoate
CID 91712853
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-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(prop-2-enoylamino)propanoate?
The IUPAC name of dodecyl 3-(prop-2-enoylamino)propanoate (CID 91739006) is dodecyl 3-(prop-2-enoylamino)propanoate.
What is the SMILES notation for dodecyl 3-(prop-2-enoylamino)propanoate?
The canonical SMILES for dodecyl 3-(prop-2-enoylamino)propanoate is C=CC(=O)NCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 3-(prop-2-enoylamino)propanoate?
The InChIKey is DRTDMOMXTHYZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-3-5-6-7-8-9-10-11-12-13-16-22-18(21)14-15-19-17(20)4-2/h4H,2-3,5-16H2,1H3,(H,19,20).
What are the key properties of dodecyl 3-(prop-2-enoylamino)propanoate?
dodecyl 3-(prop-2-enoylamino)propanoate has a molecular weight of 311.47 g/mol, XLogP of 4.14, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 91739006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).