octadecyl 3-(prop-2-enoylamino)propanoate

C24H45NO3 — CID 91712858

IUPACoctadecyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-24(27)20-21-25-23(26)4-2/h4H,2-3,5-22H2,1H3,(H,25,26)
InChIKeyOEKXWVFTOJXFIN-UHFFFAOYSA-N
MW395.63 g/mol
LogP6.48
Rot. Bonds21

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

octadecyl 3-(prop-2-enoylamino)propanoate (PubChem CID 91712858) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is octadecyl 3-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Nameoctadecyl 3-(prop-2-enoylamino)propanoate
PubChem CID91712858
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Nameoctadecyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-24(27)20-21-25-23(26)4-2/h4H,2-3,5-22H2,1H3,(H,25,26)
InChIKeyOEKXWVFTOJXFIN-UHFFFAOYSA-N
XLogP6.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.48
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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Frequently Asked Questions

What is the IUPAC name of octadecyl 3-(prop-2-enoylamino)propanoate?
The IUPAC name of octadecyl 3-(prop-2-enoylamino)propanoate (CID 91712858) is octadecyl 3-(prop-2-enoylamino)propanoate.
What is the SMILES notation for octadecyl 3-(prop-2-enoylamino)propanoate?
The canonical SMILES for octadecyl 3-(prop-2-enoylamino)propanoate is C=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 3-(prop-2-enoylamino)propanoate?
The InChIKey is OEKXWVFTOJXFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-24(27)20-21-25-23(26)4-2/h4H,2-3,5-22H2,1H3,(H,25,26).
What are the key properties of octadecyl 3-(prop-2-enoylamino)propanoate?
octadecyl 3-(prop-2-enoylamino)propanoate has a molecular weight of 395.63 g/mol, XLogP of 6.48, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 91712858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).