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

C28H55NO3 — CID 91702509

IUPACoctyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
SMILESCCCCCCCCOC(=O)CCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C28H55NO3/c1-6-11-14-15-16-17-22-32-28(31)21-20-27(30)29(23-25(9-4)18-12-7-2)24-26(10-5)19-13-8-3/h25-26H,6-24H2,1-5H3
InChIKeyRRHANJUEARDLGZ-UHFFFAOYSA-N
MW453.75 g/mol
LogP7.93
Rot. Bonds22

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

octyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate (PubChem CID 91702509) has the molecular formula C28H55NO3 and a molecular weight of 453.75 g/mol. Its IUPAC name is octyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameoctyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
PubChem CID91702509
Molecular FormulaC28H55NO3
Molecular Weight453.75 g/mol
Exact Mass453.42
IUPAC Nameoctyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate
SMILESCCCCCCCCOC(=O)CCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C28H55NO3/c1-6-11-14-15-16-17-22-32-28(31)21-20-27(30)29(23-25(9-4)18-12-7-2)24-26(10-5)19-13-8-3/h25-26H,6-24H2,1-5H3
InChIKeyRRHANJUEARDLGZ-UHFFFAOYSA-N
XLogP7.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.75
LogP ≤ 57.93
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 octyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The IUPAC name of octyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate (CID 91702509) is octyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate.
What is the SMILES notation for octyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The canonical SMILES for octyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate is CCCCCCCCOC(=O)CCC(=O)N(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of octyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
The InChIKey is RRHANJUEARDLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO3/c1-6-11-14-15-16-17-22-32-28(31)21-20-27(30)29(23-25(9-4)18-12-7-2)24-26(10-5)19-13-8-3/h25-26H,6-24H2,1-5H3.
What are the key properties of octyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate?
octyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate has a molecular weight of 453.75 g/mol, XLogP of 7.93, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-[bis(2-ethylhexyl)amino]-4-oxobutanoate is sourced from PubChem (CID 91702509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).