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

C25H49NO3 — CID 11418462

IUPAC2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)OCC(CC)CCCC)C(C)=O
InChIInChI=1S/C25H49NO3/c1-5-8-10-11-12-13-14-15-16-17-20-26(23(4)27)21-19-25(28)29-22-24(7-3)18-9-6-2/h24H,5-22H2,1-4H3
InChIKeyCVWRFJXCQBJOIP-UHFFFAOYSA-N
MW411.67 g/mol
LogP6.91
Rot. Bonds20

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

2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate (PubChem CID 11418462) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate
PubChem CID11418462
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Name2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)OCC(CC)CCCC)C(C)=O
InChIInChI=1S/C25H49NO3/c1-5-8-10-11-12-13-14-15-16-17-20-26(23(4)27)21-19-25(28)29-22-24(7-3)18-9-6-2/h24H,5-22H2,1-4H3
InChIKeyCVWRFJXCQBJOIP-UHFFFAOYSA-N
XLogP6.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 56.91
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

2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate
CID 11317939
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
CID 176605624
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate?
The IUPAC name of 2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate (CID 11418462) is 2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate is CCCCCCCCCCCCN(CCC(=O)OCC(CC)CCCC)C(C)=O.
What is the InChIKey of 2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate?
The InChIKey is CVWRFJXCQBJOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO3/c1-5-8-10-11-12-13-14-15-16-17-20-26(23(4)27)21-19-25(28)29-22-24(7-3)18-9-6-2/h24H,5-22H2,1-4H3.
What are the key properties of 2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate?
2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate has a molecular weight of 411.67 g/mol, XLogP of 6.91, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate is sourced from PubChem (CID 11418462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).