[(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate

C33H62N2O8 — CID 145097710

IUPAC[(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate
SMILESCCCCCCCCCCCCC/C=C/CC(COC(C)=O)NC(=O)CCOCCOCCOCCOCCNC(C)=O
InChIInChI=1S/C33H62N2O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(29-43-31(3)37)35-33(38)19-21-39-23-25-41-27-28-42-26-24-40-22-20-34-30(2)36/h16-17,32H,4-15,18-29H2,1-3H3,(H,34,36)(H,35,38)/b17-16+
InChIKeyZXIBMRODNPGBGT-WUKNDPDISA-N
MW614.87 g/mol
LogP5.27
Rot. Bonds32

About [(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate

[(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate (PubChem CID 145097710) has the molecular formula C33H62N2O8 and a molecular weight of 614.87 g/mol. Its IUPAC name is [(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate
PubChem CID145097710
Molecular FormulaC33H62N2O8
Molecular Weight614.87 g/mol
Exact Mass614.45
IUPAC Name[(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate
SMILESCCCCCCCCCCCCC/C=C/CC(COC(C)=O)NC(=O)CCOCCOCCOCCOCCNC(C)=O
InChIInChI=1S/C33H62N2O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(29-43-31(3)37)35-33(38)19-21-39-23-25-41-27-28-42-26-24-40-22-20-34-30(2)36/h16-17,32H,4-15,18-29H2,1-3H3,(H,34,36)(H,35,38)/b17-16+
InChIKeyZXIBMRODNPGBGT-WUKNDPDISA-N
XLogP5.27
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate
CID 178009732
3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide
CID 91103850
(Z)-N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide
CID 102485842
[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 172946254
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 169032320
(6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide
CID 171841485
N-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethyl]icosanamide
CID 171841567
[2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate
CID 73430562
4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-N-butylbutanamide
CID 123251408
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate
CID 100993554
2-[[(Z)-octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 132559697
N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]hexadecanamide
CID 145049534

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate?
The IUPAC name of [(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate (CID 145097710) is [(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate.
What is the SMILES notation for [(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate?
The canonical SMILES for [(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate is CCCCCCCCCCCCC/C=C/CC(COC(C)=O)NC(=O)CCOCCOCCOCCOCCNC(C)=O.
What is the InChIKey of [(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate?
The InChIKey is ZXIBMRODNPGBGT-WUKNDPDISA-N. The full InChI is InChI=1S/C33H62N2O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(29-43-31(3)37)35-33(38)19-21-39-23-25-41-27-28-42-26-24-40-22-20-34-30(2)36/h16-17,32H,4-15,18-29H2,1-3H3,(H,34,36)(H,35,38)/b17-16+.
What are the key properties of [(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate?
[(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate has a molecular weight of 614.87 g/mol, XLogP of 5.27, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate is sourced from PubChem (CID 145097710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).