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

C16H25NO4 — CID 91692364

IUPAChexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCCCCCC
InChIInChI=1S/C16H25NO4/c1-4-7-9-10-13-20-15(18)14(11-6-3)17-16(19)21-12-8-5-2/h6,14H,3-4,7,9-13H2,1-2H3,(H,17,19)
InChIKeyNMFCXINHFGYYNW-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.80
Rot. Bonds10

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

hexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (PubChem CID 91692364) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is hexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namehexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
PubChem CID91692364
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namehexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCCCCCC
InChIInChI=1S/C16H25NO4/c1-4-7-9-10-13-20-15(18)14(11-6-3)17-16(19)21-12-8-5-2/h6,14H,3-4,7,9-13H2,1-2H3,(H,17,19)
InChIKeyNMFCXINHFGYYNW-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate
CID 11311085
2-Aminopent-4-enoic acid, N-vinyloxycarbonyl-, pentyl ester
CID 91691784
2-Aminopent-4-enoic acid, N-vinyloxycarbonyl-, hexyl ester
CID 91691785
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)-, 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
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, tridecyl ester
CID 91692368
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, but-2-yn-1-yl ester
CID 91692369
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, pentyl ester
CID 91692370

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The IUPAC name of hexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (CID 91692364) is hexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for hexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The canonical SMILES for hexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC#CC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The InChIKey is NMFCXINHFGYYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-7-9-10-13-20-15(18)14(11-6-3)17-16(19)21-12-8-5-2/h6,14H,3-4,7,9-13H2,1-2H3,(H,17,19).
What are the key properties of hexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
hexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate has a molecular weight of 295.38 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91692364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).