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

C31H61NO3 — CID 11317939

IUPAC2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)OCC(CC)CCCC)C(=O)C(CC)CCCC
InChIInChI=1S/C31H61NO3/c1-6-11-14-15-16-17-18-19-20-21-25-32(31(34)29(10-5)23-13-8-3)26-24-30(33)35-27-28(9-4)22-12-7-2/h28-29H,6-27H2,1-5H3
InChIKeyKYDPQOYMDWBSAK-UHFFFAOYSA-N
MW495.83 g/mol
LogP9.10
Rot. Bonds25

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

2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate (PubChem CID 11317939) has the molecular formula C31H61NO3 and a molecular weight of 495.83 g/mol. Its IUPAC name is 2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate
PubChem CID11317939
Molecular FormulaC31H61NO3
Molecular Weight495.83 g/mol
Exact Mass495.47
IUPAC Name2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)OCC(CC)CCCC)C(=O)C(CC)CCCC
InChIInChI=1S/C31H61NO3/c1-6-11-14-15-16-17-18-19-20-21-25-32(31(34)29(10-5)23-13-8-3)26-24-30(33)35-27-28(9-4)22-12-7-2/h28-29H,6-27H2,1-5H3
InChIKeyKYDPQOYMDWBSAK-UHFFFAOYSA-N
XLogP9.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 59.10
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-[acetyl(dodecyl)amino]propanoate
CID 11418462
butyl 3-[butyl(2-ethylhexanoyl)amino]propanoate
CID 11472894
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid
CID 87380356
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
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate?
The IUPAC name of 2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate (CID 11317939) is 2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate is CCCCCCCCCCCCN(CCC(=O)OCC(CC)CCCC)C(=O)C(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate?
The InChIKey is KYDPQOYMDWBSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO3/c1-6-11-14-15-16-17-18-19-20-21-25-32(31(34)29(10-5)23-13-8-3)26-24-30(33)35-27-28(9-4)22-12-7-2/h28-29H,6-27H2,1-5H3.
What are the key properties of 2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate?
2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate has a molecular weight of 495.83 g/mol, XLogP of 9.10, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[dodecyl(2-ethylhexanoyl)amino]propanoate is sourced from PubChem (CID 11317939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).