[ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate

C24H45NO4 — CID 118417520

IUPAC[ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate
SMILESC=CC(=O)OOC(=O)N(CC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(6-3)24(27)29-28-23(26)5-2/h5H,2,4,6-22H2,1,3H3
InChIKeyYBHJMQXPLLVUHB-UHFFFAOYSA-N
MW411.63 g/mol
LogP7.35
Rot. Bonds19

About [ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate

[ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate (PubChem CID 118417520) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is [ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate.

Molecular Properties

Compound Name[ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate
PubChem CID118417520
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Name[ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate
SMILESC=CC(=O)OOC(=O)N(CC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(6-3)24(27)29-28-23(26)5-2/h5H,2,4,6-22H2,1,3H3
InChIKeyYBHJMQXPLLVUHB-UHFFFAOYSA-N
XLogP7.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-decyl-N-ethylprop-2-enamide;hydrazine
CID 158315253
prop-2-enoyl decaneperoxoate
CID 175558054
decyl prop-2-eneperoxoate
CID 151851991
(dihexylamino)methyl prop-2-enoate
CID 22389684
2-methylpropyl N-ethyl-N-tetradecylcarbamate
CID 58096503
2-(dihexylamino)ethyl prop-2-enoate
CID 54463333
N-ethyl-N-hexylcarbamate
CID 53442022
N-decyl-N-(2-ethoxyethyl)prop-2-enamide
CID 150859933
di(undecyl)carbamothioic S-acid
CID 87619632
didodecylcarbamothioic S-acid
CID 87178989
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
pentatriacontyl prop-2-enoate
CID 141309454

Frequently Asked Questions

What is the IUPAC name of [ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate?
The IUPAC name of [ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate (CID 118417520) is [ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate.
What is the SMILES notation for [ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate?
The canonical SMILES for [ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate is C=CC(=O)OOC(=O)N(CC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate?
The InChIKey is YBHJMQXPLLVUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(6-3)24(27)29-28-23(26)5-2/h5H,2,4,6-22H2,1,3H3.
What are the key properties of [ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate?
[ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate has a molecular weight of 411.63 g/mol, XLogP of 7.35, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate is sourced from PubChem (CID 118417520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).