pentyl 2-(ethenoxycarbonylamino)pent-4-enoate

C13H21NO4 — CID 91691784

IUPACpentyl 2-(ethenoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OC=C)C(=O)OCCCCC
InChIInChI=1S/C13H21NO4/c1-4-7-8-10-18-12(15)11(9-5-2)14-13(16)17-6-3/h5-6,11H,2-4,7-10H2,1H3,(H,14,16)
InChIKeyCZPUGDABXVNVPJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.53
Rot. Bonds9

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

pentyl 2-(ethenoxycarbonylamino)pent-4-enoate (PubChem CID 91691784) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is pentyl 2-(ethenoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namepentyl 2-(ethenoxycarbonylamino)pent-4-enoate
PubChem CID91691784
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namepentyl 2-(ethenoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OC=C)C(=O)OCCCCC
InChIInChI=1S/C13H21NO4/c1-4-7-8-10-18-12(15)11(9-5-2)14-13(16)17-6-3/h5-6,11H,2-4,7-10H2,1H3,(H,14,16)
InChIKeyCZPUGDABXVNVPJ-UHFFFAOYSA-N
XLogP2.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.53
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'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-(ethenoxycarbonylamino)pent-4-enoate?
The IUPAC name of pentyl 2-(ethenoxycarbonylamino)pent-4-enoate (CID 91691784) is pentyl 2-(ethenoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for pentyl 2-(ethenoxycarbonylamino)pent-4-enoate?
The canonical SMILES for pentyl 2-(ethenoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OC=C)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-(ethenoxycarbonylamino)pent-4-enoate?
The InChIKey is CZPUGDABXVNVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-7-8-10-18-12(15)11(9-5-2)14-13(16)17-6-3/h5-6,11H,2-4,7-10H2,1H3,(H,14,16).
What are the key properties of pentyl 2-(ethenoxycarbonylamino)pent-4-enoate?
pentyl 2-(ethenoxycarbonylamino)pent-4-enoate has a molecular weight of 255.31 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(ethenoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91691784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).