heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate

C17H27NO4 — CID 91692366

IUPACheptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCC
InChIInChI=1S/C17H27NO4/c1-4-7-9-10-11-14-21-16(19)15(12-6-3)18-17(20)22-13-8-5-2/h6,15H,3-4,7,9-14H2,1-2H3,(H,18,20)
InChIKeyULZDZHKVGJCMGT-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.19
Rot. Bonds11

About heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate

heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (PubChem CID 91692366) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nameheptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
PubChem CID91692366
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nameheptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCC
InChIInChI=1S/C17H27NO4/c1-4-7-9-10-11-14-21-16(19)15(12-6-3)18-17(20)22-13-8-5-2/h6,15H,3-4,7,9-14H2,1-2H3,(H,18,20)
InChIKeyULZDZHKVGJCMGT-UHFFFAOYSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze heptyl 2-(but-2-ynoxycarbonylamino)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

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The IUPAC name of heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (CID 91692366) is heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The canonical SMILES for heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The InChIKey is ULZDZHKVGJCMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-4-7-9-10-11-14-21-16(19)15(12-6-3)18-17(20)22-13-8-5-2/h6,15H,3-4,7,9-14H2,1-2H3,(H,18,20).
What are the key properties of heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate has a molecular weight of 309.41 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91692366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).