propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate

C25H49NO3 — CID 91717811

IUPACpropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCCC
InChIInChI=1S/C25H49NO3/c1-6-11-15-22(9-4)20-26(21-23(10-5)16-12-7-2)24(27)17-13-14-18-25(28)29-19-8-3/h22-23H,6-21H2,1-5H3
InChIKeyGQTVQCTZWDNNLF-UHFFFAOYSA-N
MW411.67 g/mol
LogP6.76
Rot. Bonds19

About propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate

propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (PubChem CID 91717811) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.

Molecular Properties

Compound Namepropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
PubChem CID91717811
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Namepropyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCCC
InChIInChI=1S/C25H49NO3/c1-6-11-15-22(9-4)20-26(21-23(10-5)16-12-7-2)24(27)17-13-14-18-25(28)29-19-8-3/h22-23H,6-21H2,1-5H3
InChIKeyGQTVQCTZWDNNLF-UHFFFAOYSA-N
XLogP6.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 56.76
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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Related Compounds

N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide
CID 20752277
propyl 6-(diethylamino)-6-oxohexanoate
CID 123558597
dipropyl 3-ethylicosanedioate
CID 87117792
dipropyl 3-ethylpentadecanedioate
CID 87116474
bis(3-butylheptyl) hexanedioate
CID 170341681
propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
N,N-bis[(2R)-2-ethylhexyl]-2-[2-[[(2S)-2-ethylhexyl]-[(2R)-2-ethylhexyl]amino]-2-oxoethoxy]acetamide
CID 125400279
2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate
CID 88931085
7-ethylhexadecyl hexanoate
CID 141147025
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297

Frequently Asked Questions

What is the IUPAC name of propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The IUPAC name of propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (CID 91717811) is propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.
What is the SMILES notation for propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The canonical SMILES for propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is CCCCC(CC)CN(CC(CC)CCCC)C(=O)CCCCC(=O)OCCC.
What is the InChIKey of propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The InChIKey is GQTVQCTZWDNNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO3/c1-6-11-15-22(9-4)20-26(21-23(10-5)16-12-7-2)24(27)17-13-14-18-25(28)29-19-8-3/h22-23H,6-21H2,1-5H3.
What are the key properties of propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate has a molecular weight of 411.67 g/mol, XLogP of 6.76, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is sourced from PubChem (CID 91717811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).