11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid

C27H48N2O8 — CID 171093464

IUPAC11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid
SMILESC=C(C)/C=C\C(=C/C)OCC(=O)O.NCCOCCOCC(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C17H34N2O5.C10H14O3/c18-10-12-23-13-14-24-15-16(20)19-11-8-6-4-2-1-3-5-7-9-17(21)22;1-4-9(6-5-8(2)3)13-7-10(11)12/h1-15,18H2,(H,19,20)(H,21,22);4-6H,2,7H2,1,3H3,(H,11,12)/b;6-5-,9-4+
InChIKeyVIALOUCZPJWWMV-BEWQVVNQSA-N
MW528.69 g/mol
LogP3.81
Rot. Bonds23

About 11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid

11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid (PubChem CID 171093464) has the molecular formula C27H48N2O8 and a molecular weight of 528.69 g/mol. Its IUPAC name is 11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid.

Molecular Properties

Compound Name11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid
PubChem CID171093464
Molecular FormulaC27H48N2O8
Molecular Weight528.69 g/mol
Exact Mass528.34
IUPAC Name11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid
SMILESC=C(C)/C=C\C(=C/C)OCC(=O)O.NCCOCCOCC(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C17H34N2O5.C10H14O3/c18-10-12-23-13-14-24-15-16(20)19-11-8-6-4-2-1-3-5-7-9-17(21)22;1-4-9(6-5-8(2)3)13-7-10(11)12/h1-15,18H2,(H,19,20)(H,21,22);4-6H,2,7H2,1,3H3,(H,11,12)/b;6-5-,9-4+
InChIKeyVIALOUCZPJWWMV-BEWQVVNQSA-N
XLogP3.81
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(2-aminoethoxy)acetyl]amino]pentanoic acid
CID 79479657
11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine
CID 170598132
2-[2-(2-aminoethoxy)ethoxy]-N-hexylacetamide
CID 144607638
18-oxo-18-[[4-oxo-4-[[4-oxo-4-[[4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]butyl]amino]butyl]amino]octadecanoic acid
CID 139387525
18-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145081788
18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid
CID 123545676
2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid
CID 122413582
5-[2-[2-[2-[2-[2-[2-(5-hydroxypentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 155280004
2-(2-aminoethoxy)ethanol;decanoic acid;N-[2-(2-hydroxyethoxy)ethyl]decanamide
CID 166636671
5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130440881
4-aminobutanamide;11-[[2-(2-ethoxyethoxy)acetyl]amino]undecanoic acid;N-methylmethanamine
CID 171093333
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335

Frequently Asked Questions

What is the IUPAC name of 11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid?
The IUPAC name of 11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid (CID 171093464) is 11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid.
What is the SMILES notation for 11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid?
The canonical SMILES for 11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid is C=C(C)/C=C\C(=C/C)OCC(=O)O.NCCOCCOCC(=O)NCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid?
The InChIKey is VIALOUCZPJWWMV-BEWQVVNQSA-N. The full InChI is InChI=1S/C17H34N2O5.C10H14O3/c18-10-12-23-13-14-24-15-16(20)19-11-8-6-4-2-1-3-5-7-9-17(21)22;1-4-9(6-5-8(2)3)13-7-10(11)12/h1-15,18H2,(H,19,20)(H,21,22);4-6H,2,7H2,1,3H3,(H,11,12)/b;6-5-,9-4+.
What are the key properties of 11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid?
11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid has a molecular weight of 528.69 g/mol, XLogP of 3.81, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]undecanoic acid;2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyacetic acid is sourced from PubChem (CID 171093464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).