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

C20H37NO3 — CID 91713026

IUPACethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
SMILESCCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCC
InChIInChI=1S/C20H37NO3/c1-4-7-9-11-13-17-21(18-14-12-10-8-5-2)19(22)15-16-20(23)24-6-3/h15-16H,4-14,17-18H2,1-3H3/b16-15+
InChIKeyNEIBSOYAFAODPN-FOCLMDBBSA-N
MW339.52 g/mol
LogP4.88
Rot. Bonds15

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

ethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (PubChem CID 91713026) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is ethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
PubChem CID91713026
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Nameethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
SMILESCCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCC
InChIInChI=1S/C20H37NO3/c1-4-7-9-11-13-17-21(18-14-12-10-8-5-2)19(22)15-16-20(23)24-6-3/h15-16H,4-14,17-18H2,1-3H3/b16-15+
InChIKeyNEIBSOYAFAODPN-FOCLMDBBSA-N
XLogP4.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.88
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-(diheptylamino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (CID 91713026) is ethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is CCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The InChIKey is NEIBSOYAFAODPN-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H37NO3/c1-4-7-9-11-13-17-21(18-14-12-10-8-5-2)19(22)15-16-20(23)24-6-3/h15-16H,4-14,17-18H2,1-3H3/b16-15+.
What are the key properties of ethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
ethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate has a molecular weight of 339.52 g/mol, XLogP of 4.88, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91713026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).