butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate

C27H55NO2 — CID 87784865

IUPACbutyl 3-[dodecyl(2-ethylhexyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)OCCCC)CC(CC)CCCC
InChIInChI=1S/C27H55NO2/c1-5-9-12-13-14-15-16-17-18-19-22-28(25-26(8-4)20-10-6-2)23-21-27(29)30-24-11-7-3/h26H,5-25H2,1-4H3
InChIKeyUKMOOAJYMBVACS-UHFFFAOYSA-N
MW425.74 g/mol
LogP8.16
Rot. Bonds23

About butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate

butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate (PubChem CID 87784865) has the molecular formula C27H55NO2 and a molecular weight of 425.74 g/mol. Its IUPAC name is butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 3-[dodecyl(2-ethylhexyl)amino]propanoate
PubChem CID87784865
Molecular FormulaC27H55NO2
Molecular Weight425.74 g/mol
Exact Mass425.42
IUPAC Namebutyl 3-[dodecyl(2-ethylhexyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)OCCCC)CC(CC)CCCC
InChIInChI=1S/C27H55NO2/c1-5-9-12-13-14-15-16-17-18-19-22-28(25-26(8-4)20-10-6-2)23-21-27(29)30-24-11-7-3/h26H,5-25H2,1-4H3
InChIKeyUKMOOAJYMBVACS-UHFFFAOYSA-N
XLogP8.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.74
LogP ≤ 58.16
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

butyl 3-[butyl(2-ethylhexyl)amino]propanoate
CID 87784711
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
CID 174364235
3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
CID 172580368
7-ethylhexadecyl hexanoate
CID 141147025
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
N-(2-ethylhexyl)-N-(7-methyloctyl)decan-1-amine
CID 152619191
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746

Frequently Asked Questions

What is the IUPAC name of butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate?
The IUPAC name of butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate (CID 87784865) is butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate.
What is the SMILES notation for butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate?
The canonical SMILES for butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate is CCCCCCCCCCCCN(CCC(=O)OCCCC)CC(CC)CCCC.
What is the InChIKey of butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate?
The InChIKey is UKMOOAJYMBVACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO2/c1-5-9-12-13-14-15-16-17-18-19-22-28(25-26(8-4)20-10-6-2)23-21-27(29)30-24-11-7-3/h26H,5-25H2,1-4H3.
What are the key properties of butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate?
butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate has a molecular weight of 425.74 g/mol, XLogP of 8.16, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[dodecyl(2-ethylhexyl)amino]propanoate is sourced from PubChem (CID 87784865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).