2-(3-oxooctanoylamino)ethyl prop-2-enoate

C13H21NO4 — CID 87862166

IUPAC2-(3-oxooctanoylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)CC(=O)CCCCC
InChIInChI=1S/C13H21NO4/c1-3-5-6-7-11(15)10-12(16)14-8-9-18-13(17)4-2/h4H,2-3,5-10H2,1H3,(H,14,16)
InChIKeyBKCDCNXUTAAXHE-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.37
Rot. Bonds10

About 2-(3-oxooctanoylamino)ethyl prop-2-enoate

2-(3-oxooctanoylamino)ethyl prop-2-enoate (PubChem CID 87862166) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(3-oxooctanoylamino)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(3-oxooctanoylamino)ethyl prop-2-enoate
PubChem CID87862166
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(3-oxooctanoylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)CC(=O)CCCCC
InChIInChI=1S/C13H21NO4/c1-3-5-6-7-11(15)10-12(16)14-8-9-18-13(17)4-2/h4H,2-3,5-10H2,1H3,(H,14,16)
InChIKeyBKCDCNXUTAAXHE-UHFFFAOYSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxooctanoylamino)ethyl prop-2-enoate?
The IUPAC name of 2-(3-oxooctanoylamino)ethyl prop-2-enoate (CID 87862166) is 2-(3-oxooctanoylamino)ethyl prop-2-enoate.
What is the SMILES notation for 2-(3-oxooctanoylamino)ethyl prop-2-enoate?
The canonical SMILES for 2-(3-oxooctanoylamino)ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)CC(=O)CCCCC.
What is the InChIKey of 2-(3-oxooctanoylamino)ethyl prop-2-enoate?
The InChIKey is BKCDCNXUTAAXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-5-6-7-11(15)10-12(16)14-8-9-18-13(17)4-2/h4H,2-3,5-10H2,1H3,(H,14,16).
What are the key properties of 2-(3-oxooctanoylamino)ethyl prop-2-enoate?
2-(3-oxooctanoylamino)ethyl prop-2-enoate has a molecular weight of 255.31 g/mol, XLogP of 1.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxooctanoylamino)ethyl prop-2-enoate is sourced from PubChem (CID 87862166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).