3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid

C20H31NO7 — CID 91757888

IUPAC3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C20H31NO7/c22-19(23)7-9-25-11-13-27-14-12-26-10-8-21-20(24)28-15-18-16-5-3-1-2-4-6-17(16)18/h16-18H,3-15H2,(H,21,24)(H,22,23)
InChIKeyNRDCHHRLBMBFHZ-UHFFFAOYSA-N
MW397.47 g/mol
LogP1.68
Rot. Bonds14

About 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 91757888) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID91757888
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C20H31NO7/c22-19(23)7-9-25-11-13-27-14-12-26-10-8-21-20(24)28-15-18-16-5-3-1-2-4-6-17(16)18/h16-18H,3-15H2,(H,21,24)(H,22,23)
InChIKeyNRDCHHRLBMBFHZ-UHFFFAOYSA-N
XLogP1.68
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid (CID 91757888) is 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21.
What is the InChIKey of 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is NRDCHHRLBMBFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO7/c22-19(23)7-9-25-11-13-27-14-12-26-10-8-21-20(24)28-15-18-16-5-3-1-2-4-6-17(16)18/h16-18H,3-15H2,(H,21,24)(H,22,23).
What are the key properties of 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 397.47 g/mol, XLogP of 1.68, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 91757888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).