3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C31H55NO14 — CID 172907776

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)O)C(=O)OC1CC/C=C\CCC1
InChIInChI=1S/C31H55NO14/c33-29(34)8-12-38-16-20-42-24-26-44-22-18-40-14-10-32(31(37)46-28-6-4-2-1-3-5-7-28)11-15-41-19-23-45-27-25-43-21-17-39-13-9-30(35)36/h1-2,28H,3-27H2,(H,33,34)(H,35,36)/b2-1-
InChIKeyYXWGZBZMGMBAJZ-UPHRSURJSA-N
MW665.77 g/mol
LogP2.40
Rot. Bonds31

About 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 172907776) has the molecular formula C31H55NO14 and a molecular weight of 665.77 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID172907776
Molecular FormulaC31H55NO14
Molecular Weight665.77 g/mol
Exact Mass665.36
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)O)C(=O)OC1CC/C=C\CCC1
InChIInChI=1S/C31H55NO14/c33-29(34)8-12-38-16-20-42-24-26-44-22-18-40-14-10-32(31(37)46-28-6-4-2-1-3-5-7-28)11-15-41-19-23-45-27-25-43-21-17-39-13-9-30(35)36/h1-2,28H,3-27H2,(H,33,34)(H,35,36)/b2-1-
InChIKeyYXWGZBZMGMBAJZ-UPHRSURJSA-N
XLogP2.40
TPSA177.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.77
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 172907776) is 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)O)C(=O)OC1CC/C=C\CCC1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is YXWGZBZMGMBAJZ-UPHRSURJSA-N. The full InChI is InChI=1S/C31H55NO14/c33-29(34)8-12-38-16-20-42-24-26-44-22-18-40-14-10-32(31(37)46-28-6-4-2-1-3-5-7-28)11-15-41-19-23-45-27-25-43-21-17-39-13-9-30(35)36/h1-2,28H,3-27H2,(H,33,34)(H,35,36)/b2-1-.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 665.77 g/mol, XLogP of 2.40, 31 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 172907776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).