octyl 2-oxo-2-(prop-2-enylamino)acetate

C13H23NO3 — CID 6420271

IUPACoctyl 2-oxo-2-(prop-2-enylamino)acetate
SMILESC=CCNC(=O)C(=O)OCCCCCCCC
InChIInChI=1S/C13H23NO3/c1-3-5-6-7-8-9-11-17-13(16)12(15)14-10-4-2/h4H,2-3,5-11H2,1H3,(H,14,15)
InChIKeyORECKWKZEXUERK-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.19
Rot. Bonds9

About octyl 2-oxo-2-(prop-2-enylamino)acetate

octyl 2-oxo-2-(prop-2-enylamino)acetate (PubChem CID 6420271) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is octyl 2-oxo-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Nameoctyl 2-oxo-2-(prop-2-enylamino)acetate
PubChem CID6420271
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameoctyl 2-oxo-2-(prop-2-enylamino)acetate
SMILESC=CCNC(=O)C(=O)OCCCCCCCC
InChIInChI=1S/C13H23NO3/c1-3-5-6-7-8-9-11-17-13(16)12(15)14-10-4-2/h4H,2-3,5-11H2,1H3,(H,14,15)
InChIKeyORECKWKZEXUERK-UHFFFAOYSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl 2-oxo-2-(prop-2-enylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Oxo-2-(prop-2-enylamino)ethyl] dodecanoate
CID 178298075
[2-Oxo-2-(prop-2-enylamino)ethyl] octanoate
CID 178306607
Oxalic acid, monoamide, N-allyl-, pentyl ester
CID 6420267
Oxalic acid, monoamide, N-allyl-, isohexyl ester
CID 6420239
Oxalic acid, monoamide, N-allyl-, propyl ester
CID 6420266
Oxalic acid, monoamide, N-allyl-, hexyl ester
CID 6420268
Oxalic acid, monoamide, N-allyl-, nonyl ester
CID 6420269
Oxalic acid, monoamide, n-propyl, undecyl ester
CID 6420321
Oxalic acid, monoamide, n-propyl, tridecyl ester
CID 6420322
Oxalic acid, monoamide, n-propyl, dodecyl ester
CID 6420329
Oxalic acid, monoamide, n-propyl, pentadecyl ester
CID 6420342
Oxalic acid, monoamide, n-propyl, heptyl ester
CID 6420424

Frequently Asked Questions

What is the IUPAC name of octyl 2-oxo-2-(prop-2-enylamino)acetate?
The IUPAC name of octyl 2-oxo-2-(prop-2-enylamino)acetate (CID 6420271) is octyl 2-oxo-2-(prop-2-enylamino)acetate.
What is the SMILES notation for octyl 2-oxo-2-(prop-2-enylamino)acetate?
The canonical SMILES for octyl 2-oxo-2-(prop-2-enylamino)acetate is C=CCNC(=O)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-oxo-2-(prop-2-enylamino)acetate?
The InChIKey is ORECKWKZEXUERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-5-6-7-8-9-11-17-13(16)12(15)14-10-4-2/h4H,2-3,5-11H2,1H3,(H,14,15).
What are the key properties of octyl 2-oxo-2-(prop-2-enylamino)acetate?
octyl 2-oxo-2-(prop-2-enylamino)acetate has a molecular weight of 241.33 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-oxo-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 6420271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).