2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate

C24H41NO3 — CID 123441867

IUPAC2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)C(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C24H41NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)25(3)21-22-28-24(27)5-2/h5,9-10,12-13H,2,4,6-8,11,14-22H2,1,3H3
InChIKeyIJJVXNBFJRMNHH-UHFFFAOYSA-N
MW391.60 g/mol
LogP5.99
Rot. Bonds18

About 2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate

2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate (PubChem CID 123441867) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate
PubChem CID123441867
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)C(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C24H41NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)25(3)21-22-28-24(27)5-2/h5,9-10,12-13H,2,4,6-8,11,14-22H2,1,3H3
InChIKeyIJJVXNBFJRMNHH-UHFFFAOYSA-N
XLogP5.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Oleoylmorpholine
CID 6437597
1-Morpholin-4-yloctadec-9-en-1-one
CID 111060
Linoleoylmorpholine
CID 10948080
(2-Acetoxyethyl) oleamide
CID 88409109
N,N-bis(2-ethoxyethyl)oleamide
CID 88795316
N-methyl-N-(2-oleoyloxyethyl)oleamide
CID 54611864
N,N-bis(2-acetoxyethyl)oleamide
CID 129726482
N-erucoylmorpholine
CID 129726672
N,N-bis(2-propionyloxyethyl)oleamide
CID 129726930
N,N-bis (2-acetoxyethyl)linoleamide
CID 129727660
4-[2-[2-Hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxobut-2-enoic acid
CID 106241
Sodium 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxobut-2-enoate
CID 73556536

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate?
The IUPAC name of 2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate (CID 123441867) is 2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate is C=CC(=O)OCCN(C)C(=O)CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate?
The InChIKey is IJJVXNBFJRMNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)25(3)21-22-28-24(27)5-2/h5,9-10,12-13H,2,4,6-8,11,14-22H2,1,3H3.
What are the key properties of 2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate?
2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate has a molecular weight of 391.60 g/mol, XLogP of 5.99, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(octadeca-9,12-dienoyl)amino]ethyl prop-2-enoate is sourced from PubChem (CID 123441867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).