pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate

C25H47NO3 — CID 91717858

IUPACpentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)/C=C/C(=O)OCCCCC
InChIInChI=1S/C25H47NO3/c1-4-7-10-12-14-16-21-26(22-17-15-13-11-8-5-2)24(27)19-20-25(28)29-23-18-9-6-3/h19-20H,4-18,21-23H2,1-3H3/b20-19+
InChIKeyYNKQSWXITXDCKA-FMQUCBEESA-N
MW409.66 g/mol
LogP6.83
Rot. Bonds20

About pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate

pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate (PubChem CID 91717858) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namepentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate
PubChem CID91717858
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Namepentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)/C=C/C(=O)OCCCCC
InChIInChI=1S/C25H47NO3/c1-4-7-10-12-14-16-21-26(22-17-15-13-11-8-5-2)24(27)19-20-25(28)29-23-18-9-6-3/h19-20H,4-18,21-23H2,1-3H3/b20-19+
InChIKeyYNKQSWXITXDCKA-FMQUCBEESA-N
XLogP6.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate?
The IUPAC name of pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate (CID 91717858) is pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate.
What is the SMILES notation for pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate?
The canonical SMILES for pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate is CCCCCCCCN(CCCCCCCC)C(=O)/C=C/C(=O)OCCCCC.
What is the InChIKey of pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate?
The InChIKey is YNKQSWXITXDCKA-FMQUCBEESA-N. The full InChI is InChI=1S/C25H47NO3/c1-4-7-10-12-14-16-21-26(22-17-15-13-11-8-5-2)24(27)19-20-25(28)29-23-18-9-6-3/h19-20H,4-18,21-23H2,1-3H3/b20-19+.
What are the key properties of pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate?
pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate has a molecular weight of 409.66 g/mol, XLogP of 6.83, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (E)-4-(dioctylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91717858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).