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

C22H41NO3 — CID 91713036

IUPACethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)/C=C/C(=O)OCC
InChIInChI=1S/C22H41NO3/c1-4-7-9-11-13-15-19-23(20-16-14-12-10-8-5-2)21(24)17-18-22(25)26-6-3/h17-18H,4-16,19-20H2,1-3H3/b18-17+
InChIKeyNCGUPFWSOBMUHZ-ISLYRVAYSA-N
MW367.57 g/mol
LogP5.66
Rot. Bonds17

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

ethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate (PubChem CID 91713036) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is ethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate
PubChem CID91713036
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Nameethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)/C=C/C(=O)OCC
InChIInChI=1S/C22H41NO3/c1-4-7-9-11-13-15-19-23(20-16-14-12-10-8-5-2)21(24)17-18-22(25)26-6-3/h17-18H,4-16,19-20H2,1-3H3/b18-17+
InChIKeyNCGUPFWSOBMUHZ-ISLYRVAYSA-N
XLogP5.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.66
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 ethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate (CID 91713036) is ethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate is CCCCCCCCN(CCCCCCCC)C(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate?
The InChIKey is NCGUPFWSOBMUHZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H41NO3/c1-4-7-9-11-13-15-19-23(20-16-14-12-10-8-5-2)21(24)17-18-22(25)26-6-3/h17-18H,4-16,19-20H2,1-3H3/b18-17+.
What are the key properties of ethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate?
ethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate has a molecular weight of 367.57 g/mol, XLogP of 5.66, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(dioctylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91713036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).