hexyl 2-(ethenoxycarbonylamino)pent-4-enoate

C14H23NO4 — CID 91691785

IUPAChexyl 2-(ethenoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OC=C)C(=O)OCCCCCC
InChIInChI=1S/C14H23NO4/c1-4-7-8-9-11-19-13(16)12(10-5-2)15-14(17)18-6-3/h5-6,12H,2-4,7-11H2,1H3,(H,15,17)
InChIKeyDNVLJHXYPMEYNT-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.92
Rot. Bonds10

About hexyl 2-(ethenoxycarbonylamino)pent-4-enoate

hexyl 2-(ethenoxycarbonylamino)pent-4-enoate (PubChem CID 91691785) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is hexyl 2-(ethenoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namehexyl 2-(ethenoxycarbonylamino)pent-4-enoate
PubChem CID91691785
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namehexyl 2-(ethenoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OC=C)C(=O)OCCCCCC
InChIInChI=1S/C14H23NO4/c1-4-7-8-9-11-19-13(16)12(10-5-2)15-14(17)18-6-3/h5-6,12H,2-4,7-11H2,1H3,(H,15,17)
InChIKeyDNVLJHXYPMEYNT-UHFFFAOYSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze hexyl 2-(ethenoxycarbonylamino)pent-4-enoate 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

Methyl N-methoxycarbonyl-2-amino-4-pentenoate
CID 11074136
Ethyl 2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate
CID 11311085
d-Allylglycine, N-trifluoroacetyl-, heptyl ester
CID 91724236
l-Allylglycine, N-pentafluoropropionyl-, hexyl ester
CID 91735051
2-Aminopent-4-enoic acid, N-vinyloxycarbonyl-, pentyl ester
CID 91691784
2-Aminopent-4-enoic acid, N-hexyloxycarbonyl-, butyl ester
CID 91691969
2-Aminopent-4-enoic acid, N-hexyloxycarbonyl-, pentyl ester
CID 91691970
2-Aminopent-4-enoic acid, N-hexyloxycarbonyl-, hexyl ester
CID 91691973
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, hexyl ester
CID 91692364
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, octyl ester
CID 91692365
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, heptyl ester
CID 91692366
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, dodecyl ester
CID 91692367

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(ethenoxycarbonylamino)pent-4-enoate?
The IUPAC name of hexyl 2-(ethenoxycarbonylamino)pent-4-enoate (CID 91691785) is hexyl 2-(ethenoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for hexyl 2-(ethenoxycarbonylamino)pent-4-enoate?
The canonical SMILES for hexyl 2-(ethenoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OC=C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-(ethenoxycarbonylamino)pent-4-enoate?
The InChIKey is DNVLJHXYPMEYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-7-8-9-11-19-13(16)12(10-5-2)15-14(17)18-6-3/h5-6,12H,2-4,7-11H2,1H3,(H,15,17).
What are the key properties of hexyl 2-(ethenoxycarbonylamino)pent-4-enoate?
hexyl 2-(ethenoxycarbonylamino)pent-4-enoate has a molecular weight of 269.34 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(ethenoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91691785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).