ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate

C16H25NO6 — CID 102029996

IUPACethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate
SMILESCCOC(=O)/C=C/CCOC(=O)CN(C=O)CCC/C=C/OC
InChIInChI=1S/C16H25NO6/c1-3-22-15(19)9-5-8-12-23-16(20)13-17(14-18)10-6-4-7-11-21-2/h5,7,9,11,14H,3-4,6,8,10,12-13H2,1-2H3/b9-5+,11-7+
InChIKeyCIUDYAFROFCSLD-TWHYHQCRSA-N
MW327.38 g/mol
LogP1.44
Rot. Bonds13

About ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate

ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate (PubChem CID 102029996) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate
PubChem CID102029996
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Nameethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate
SMILESCCOC(=O)/C=C/CCOC(=O)CN(C=O)CCC/C=C/OC
InChIInChI=1S/C16H25NO6/c1-3-22-15(19)9-5-8-12-23-16(20)13-17(14-18)10-6-4-7-11-21-2/h5,7,9,11,14H,3-4,6,8,10,12-13H2,1-2H3/b9-5+,11-7+
InChIKeyCIUDYAFROFCSLD-TWHYHQCRSA-N
XLogP1.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate?
The IUPAC name of ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate (CID 102029996) is ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate?
The canonical SMILES for ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate is CCOC(=O)/C=C/CCOC(=O)CN(C=O)CCC/C=C/OC.
What is the InChIKey of ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate?
The InChIKey is CIUDYAFROFCSLD-TWHYHQCRSA-N. The full InChI is InChI=1S/C16H25NO6/c1-3-22-15(19)9-5-8-12-23-16(20)13-17(14-18)10-6-4-7-11-21-2/h5,7,9,11,14H,3-4,6,8,10,12-13H2,1-2H3/b9-5+,11-7+.
What are the key properties of ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate?
ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate has a molecular weight of 327.38 g/mol, XLogP of 1.44, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[2-[formyl-[(E)-5-methoxypent-4-enyl]amino]acetyl]oxypent-2-enoate is sourced from PubChem (CID 102029996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).