(E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid

C62H114O16 — CID 118316992

IUPAC(E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid
SMILESCCCCCCCCCCCCCCC/C=C/CC(CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CC(C/C=C/CCCCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C62H114O16/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-57(61(65)66)55-59(63)77-53-51-75-49-47-73-45-43-71-41-39-69-37-38-70-40-42-72-44-46-74-48-50-76-52-54-78-60(64)56-58(62(67)68)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,57-58H,3-30,35-56H2,1-2H3,(H,65,66)(H,67,68)/b33-31+,34-32+
InChIKeyZGUTWZKCCCOTCQ-FMWAKIAMSA-N
MW1115.58 g/mol
LogP13.24
Rot. Bonds65

About (E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid

(E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid (PubChem CID 118316992) has the molecular formula C62H114O16 and a molecular weight of 1115.58 g/mol. Its IUPAC name is (E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid
PubChem CID118316992
Molecular FormulaC62H114O16
Molecular Weight1115.58 g/mol
Exact Mass1114.81
IUPAC Name(E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid
SMILESCCCCCCCCCCCCCCC/C=C/CC(CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CC(C/C=C/CCCCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C62H114O16/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-57(61(65)66)55-59(63)77-53-51-75-49-47-73-45-43-71-41-39-69-37-38-70-40-42-72-44-46-74-48-50-76-52-54-78-60(64)56-58(62(67)68)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,57-58H,3-30,35-56H2,1-2H3,(H,65,66)(H,67,68)/b33-31+,34-32+
InChIKeyZGUTWZKCCCOTCQ-FMWAKIAMSA-N
XLogP13.24
TPSA201.04 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds65
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.58
LogP ≤ 513.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid with MolForge

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Related Compounds

(E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid
CID 87830763
sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate
CID 23679912
2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid
CID 74935001
(E)-2-[2-(2-hydroxypropoxy)-2-oxoethyl]dec-4-enoic acid
CID 101278459
2-pentadec-2-enylbutanedioic acid
CID 54072439
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-pentacos-2-enylbutanedioic acid
CID 139984745
CID 170844575
CID 170844575
2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid
CID 74934313
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid
CID 161339452

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid?
The IUPAC name of (E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid (CID 118316992) is (E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid.
What is the SMILES notation for (E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid?
The canonical SMILES for (E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid is CCCCCCCCCCCCCCC/C=C/CC(CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CC(C/C=C/CCCCCCCCCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid?
The InChIKey is ZGUTWZKCCCOTCQ-FMWAKIAMSA-N. The full InChI is InChI=1S/C62H114O16/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-57(61(65)66)55-59(63)77-53-51-75-49-47-73-45-43-71-41-39-69-37-38-70-40-42-72-44-46-74-48-50-76-52-54-78-60(64)56-58(62(67)68)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,57-58H,3-30,35-56H2,1-2H3,(H,65,66)(H,67,68)/b33-31+,34-32+.
What are the key properties of (E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid?
(E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid has a molecular weight of 1115.58 g/mol, XLogP of 13.24, 65 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid is sourced from PubChem (CID 118316992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).