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

C14H23NO5 — CID 169491139

IUPAC3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid
SMILESO=C(O)CCOCCNC(=O)OC1CC/C=C\CCC1
InChIInChI=1S/C14H23NO5/c16-13(17)8-10-19-11-9-15-14(18)20-12-6-4-2-1-3-5-7-12/h1-2,12H,3-11H2,(H,15,18)(H,16,17)/b2-1-
InChIKeyFVWLKASTDOHBBD-UPHRSURJSA-N
MW285.34 g/mol
LogP2.09
Rot. Bonds7

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

3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid (PubChem CID 169491139) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid
PubChem CID169491139
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid
SMILESO=C(O)CCOCCNC(=O)OC1CC/C=C\CCC1
InChIInChI=1S/C14H23NO5/c16-13(17)8-10-19-11-9-15-14(18)20-12-6-4-2-1-3-5-7-12/h1-2,12H,3-11H2,(H,15,18)(H,16,17)/b2-1-
InChIKeyFVWLKASTDOHBBD-UPHRSURJSA-N
XLogP2.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid (CID 169491139) is 3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid is O=C(O)CCOCCNC(=O)OC1CC/C=C\CCC1.
What is the InChIKey of 3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid?
The InChIKey is FVWLKASTDOHBBD-UPHRSURJSA-N. The full InChI is InChI=1S/C14H23NO5/c16-13(17)8-10-19-11-9-15-14(18)20-12-6-4-2-1-3-5-7-12/h1-2,12H,3-11H2,(H,15,18)(H,16,17)/b2-1-.
What are the key properties of 3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid?
3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid is sourced from PubChem (CID 169491139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).