3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid

C22H36O8 — CID 163880006

IUPAC3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCCC(=O)COC1C#CCCCCC1
InChIInChI=1S/C22H36O8/c23-20(19-30-21-8-4-2-1-3-5-9-21)7-6-11-26-13-15-28-17-18-29-16-14-27-12-10-22(24)25/h21H,1-4,6-8,10-19H2,(H,24,25)
InChIKeyPSIQBUFZOXKAMX-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.23
Rot. Bonds19

About 3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 163880006) has the molecular formula C22H36O8 and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID163880006
Molecular FormulaC22H36O8
Molecular Weight428.52 g/mol
Exact Mass428.24
IUPAC Name3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCCC(=O)COC1C#CCCCCC1
InChIInChI=1S/C22H36O8/c23-20(19-30-21-8-4-2-1-3-5-9-21)7-6-11-26-13-15-28-17-18-29-16-14-27-12-10-22(24)25/h21H,1-4,6-8,10-19H2,(H,24,25)
InChIKeyPSIQBUFZOXKAMX-UHFFFAOYSA-N
XLogP2.23
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one
CID 157370174
(4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid
CID 163416792
4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide
CID 175802436
2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 171654167
2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 168986531
2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide
CID 134575386
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 118121596
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 164777208
2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 159935946
(4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 166997804
2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid
CID 175195212
4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid (CID 163880006) is 3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCCC(=O)COC1C#CCCCCC1.
What is the InChIKey of 3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is PSIQBUFZOXKAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O8/c23-20(19-30-21-8-4-2-1-3-5-9-21)7-6-11-26-13-15-28-17-18-29-16-14-27-12-10-22(24)25/h21H,1-4,6-8,10-19H2,(H,24,25).
What are the key properties of 3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 428.52 g/mol, XLogP of 2.23, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 163880006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).