pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate

C27H51NO3 — CID 91722516

IUPACpentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)/C=C/C(=O)OCCCCC
InChIInChI=1S/C27H51NO3/c1-4-7-10-12-14-16-18-23-28(24-19-17-15-13-11-8-5-2)26(29)21-22-27(30)31-25-20-9-6-3/h21-22H,4-20,23-25H2,1-3H3/b22-21+
InChIKeyCXGUPPQLSGSWGJ-QURGRASLSA-N
MW437.71 g/mol
LogP7.61
Rot. Bonds22

About pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate

pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate (PubChem CID 91722516) has the molecular formula C27H51NO3 and a molecular weight of 437.71 g/mol. Its IUPAC name is pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namepentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate
PubChem CID91722516
Molecular FormulaC27H51NO3
Molecular Weight437.71 g/mol
Exact Mass437.39
IUPAC Namepentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)/C=C/C(=O)OCCCCC
InChIInChI=1S/C27H51NO3/c1-4-7-10-12-14-16-18-23-28(24-19-17-15-13-11-8-5-2)26(29)21-22-27(30)31-25-20-9-6-3/h21-22H,4-20,23-25H2,1-3H3/b22-21+
InChIKeyCXGUPPQLSGSWGJ-QURGRASLSA-N
XLogP7.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 57.61
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-[di(nonyl)amino]-4-oxobut-2-enoate?
The IUPAC name of pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate (CID 91722516) is pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate is CCCCCCCCCN(CCCCCCCCC)C(=O)/C=C/C(=O)OCCCCC.
What is the InChIKey of pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate?
The InChIKey is CXGUPPQLSGSWGJ-QURGRASLSA-N. The full InChI is InChI=1S/C27H51NO3/c1-4-7-10-12-14-16-18-23-28(24-19-17-15-13-11-8-5-2)26(29)21-22-27(30)31-25-20-9-6-3/h21-22H,4-20,23-25H2,1-3H3/b22-21+.
What are the key properties of pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate?
pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate has a molecular weight of 437.71 g/mol, XLogP of 7.61, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 91722516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).