octyl 2-(prop-2-enoxycarbonylamino)acetate

C14H25NO4 — CID 6422260

IUPACoctyl 2-(prop-2-enoxycarbonylamino)acetate
SMILESC=CCOC(=O)NCC(=O)OCCCCCCCC
InChIInChI=1S/C14H25NO4/c1-3-5-6-7-8-9-11-18-13(16)12-15-14(17)19-10-4-2/h4H,2-3,5-12H2,1H3,(H,15,17)
InChIKeyHDUKMLOUOXCGGI-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.80
Rot. Bonds11

About octyl 2-(prop-2-enoxycarbonylamino)acetate

octyl 2-(prop-2-enoxycarbonylamino)acetate (PubChem CID 6422260) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is octyl 2-(prop-2-enoxycarbonylamino)acetate.

Molecular Properties

Compound Nameoctyl 2-(prop-2-enoxycarbonylamino)acetate
PubChem CID6422260
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameoctyl 2-(prop-2-enoxycarbonylamino)acetate
SMILESC=CCOC(=O)NCC(=O)OCCCCCCCC
InChIInChI=1S/C14H25NO4/c1-3-5-6-7-8-9-11-18-13(16)12-15-14(17)19-10-4-2/h4H,2-3,5-12H2,1H3,(H,15,17)
InChIKeyHDUKMLOUOXCGGI-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octyl 2-(prop-2-enoxycarbonylamino)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octyl 2-(prop-2-enoxycarbonylamino)acetate?
The IUPAC name of octyl 2-(prop-2-enoxycarbonylamino)acetate (CID 6422260) is octyl 2-(prop-2-enoxycarbonylamino)acetate.
What is the SMILES notation for octyl 2-(prop-2-enoxycarbonylamino)acetate?
The canonical SMILES for octyl 2-(prop-2-enoxycarbonylamino)acetate is C=CCOC(=O)NCC(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-(prop-2-enoxycarbonylamino)acetate?
The InChIKey is HDUKMLOUOXCGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-3-5-6-7-8-9-11-18-13(16)12-15-14(17)19-10-4-2/h4H,2-3,5-12H2,1H3,(H,15,17).
What are the key properties of octyl 2-(prop-2-enoxycarbonylamino)acetate?
octyl 2-(prop-2-enoxycarbonylamino)acetate has a molecular weight of 271.36 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(prop-2-enoxycarbonylamino)acetate is sourced from PubChem (CID 6422260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).