undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate

C31H61NO3 — CID 91717739

IUPACundecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C31H61NO3/c1-6-11-14-15-16-17-18-19-20-25-35-31(34)24-23-30(33)32(26-28(9-4)21-12-7-2)27-29(10-5)22-13-8-3/h28-29H,6-27H2,1-5H3
InChIKeyIOHINFROMQYING-UHFFFAOYSA-N
MW495.83 g/mol
LogP9.10
Rot. Bonds25

About undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate

undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate (PubChem CID 91717739) has the molecular formula C31H61NO3 and a molecular weight of 495.83 g/mol. Its IUPAC name is undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameundecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
PubChem CID91717739
Molecular FormulaC31H61NO3
Molecular Weight495.83 g/mol
Exact Mass495.47
IUPAC Nameundecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C31H61NO3/c1-6-11-14-15-16-17-18-19-20-25-35-31(34)24-23-30(33)32(26-28(9-4)21-12-7-2)27-29(10-5)22-13-8-3/h28-29H,6-27H2,1-5H3
InChIKeyIOHINFROMQYING-UHFFFAOYSA-N
XLogP9.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The IUPAC name of undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate (CID 91717739) is undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate.
What is the SMILES notation for undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The canonical SMILES for undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate is CCCCCCCCCCCOC(=O)CCC(=O)N(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The InChIKey is IOHINFROMQYING-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO3/c1-6-11-14-15-16-17-18-19-20-25-35-31(34)24-23-30(33)32(26-28(9-4)21-12-7-2)27-29(10-5)22-13-8-3/h28-29H,6-27H2,1-5H3.
What are the key properties of undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate has a molecular weight of 495.83 g/mol, XLogP of 9.10, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate is sourced from PubChem (CID 91717739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).