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

C27H53NO3 — CID 91717771

IUPACpentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCCOC(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C27H53NO3/c1-6-11-16-21-31-27(30)20-15-14-19-26(29)28(22-24(9-4)17-12-7-2)23-25(10-5)18-13-8-3/h24-25H,6-23H2,1-5H3
InChIKeySJAUBZIKIBMHFB-UHFFFAOYSA-N
MW439.73 g/mol
LogP7.54
Rot. Bonds21

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

pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (PubChem CID 91717771) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.

Molecular Properties

Compound Namepentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
PubChem CID91717771
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC Namepentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
SMILESCCCCCOC(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C27H53NO3/c1-6-11-16-21-31-27(30)20-15-14-19-26(29)28(22-24(9-4)17-12-7-2)23-25(10-5)18-13-8-3/h24-25H,6-23H2,1-5H3
InChIKeySJAUBZIKIBMHFB-UHFFFAOYSA-N
XLogP7.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 57.54
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

(3R,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadecane-2,9-dione
CID 118722917
(3S,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadecane-2,9-dione
CID 118722918
1-(Dibutylamino)-1-oxopropan-2-yl 2-ethylhexanoate
CID 223961
2-Ethyl-hexanoic acid 1-[bis-(2-ethyl-hexyl)-carbamoyl]-ethyl ester
CID 223967
Flexo plasticizer 8N8
CID 518774
Hexyldecyl myristoyl methylaminopropionate
CID 18427131
Sarcosine, N-(cyclopentylcarbonyl)-, heptyl ester
CID 91692143
Sarcosine, N-(cyclohexylcarbonyl)-, hexyl ester
CID 91692157
Sarcosine, N-(cyclohexylcarbonyl)-, octyl ester
CID 91692159
Sarcosine, N-(cyclohexylcarbonyl)-, nonyl ester
CID 91692160
Sarcosine, N-(cyclohexylcarbonyl)-, decyl ester
CID 91692161
Sarcosine, N-(cyclohexylcarbonyl)-, undecyl ester
CID 91692162

Frequently Asked Questions

What is the IUPAC name of pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The IUPAC name of pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate (CID 91717771) is pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate.
What is the SMILES notation for pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The canonical SMILES for pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is CCCCCOC(=O)CCCCC(=O)N(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
The InChIKey is SJAUBZIKIBMHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3/c1-6-11-16-21-31-27(30)20-15-14-19-26(29)28(22-24(9-4)17-12-7-2)23-25(10-5)18-13-8-3/h24-25H,6-23H2,1-5H3.
What are the key properties of pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate?
pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate has a molecular weight of 439.73 g/mol, XLogP of 7.54, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate is sourced from PubChem (CID 91717771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).