ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate

C22H35NO7 — CID 123359418

IUPACethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOCCOCCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C22H35NO7/c1-2-29-21(24)17-28-15-14-27-13-12-26-11-7-10-23-22(25)30-16-20-18-8-5-3-4-6-9-19(18)20/h18-20H,2,5-17H2,1H3,(H,23,25)
InChIKeyJYIQMMUAHBCUOQ-UHFFFAOYSA-N
MW425.52 g/mol
LogP2.16
Rot. Bonds15

About ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate

ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate (PubChem CID 123359418) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol. Its IUPAC name is ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate
PubChem CID123359418
Molecular FormulaC22H35NO7
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Nameethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOCCOCCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C22H35NO7/c1-2-29-21(24)17-28-15-14-27-13-12-26-11-7-10-23-22(25)30-16-20-18-8-5-3-4-6-9-19(18)20/h18-20H,2,5-17H2,1H3,(H,23,25)
InChIKeyJYIQMMUAHBCUOQ-UHFFFAOYSA-N
XLogP2.16
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate (CID 123359418) is ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate is CCOC(=O)COCCOCCOCCCNC(=O)OCC1C2CCC#CCCC21.
What is the InChIKey of ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate?
The InChIKey is JYIQMMUAHBCUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO7/c1-2-29-21(24)17-28-15-14-27-13-12-26-11-7-10-23-22(25)30-16-20-18-8-5-3-4-6-9-19(18)20/h18-20H,2,5-17H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate?
ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate has a molecular weight of 425.52 g/mol, XLogP of 2.16, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 123359418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).