9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate

C22H37NO6 — CID 134575396

IUPAC9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
SMILESCCCOCCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C22H37NO6/c1-2-10-25-12-14-27-16-17-28-15-13-26-11-9-23-22(24)29-18-21-19-7-5-3-4-6-8-20(19)21/h19-21H,2,5-18H2,1H3,(H,23,24)
InChIKeyJQMDIRNPLHPIME-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.63
Rot. Bonds16

About 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 134575396) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
PubChem CID134575396
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
SMILESCCCOCCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C22H37NO6/c1-2-10-25-12-14-27-16-17-28-15-13-26-11-9-23-22(24)29-18-21-19-7-5-3-4-6-8-20(19)21/h19-21H,2,5-18H2,1H3,(H,23,24)
InChIKeyJQMDIRNPLHPIME-UHFFFAOYSA-N
XLogP2.63
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate (CID 134575396) is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate is CCCOCCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is JQMDIRNPLHPIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6/c1-2-10-25-12-14-27-16-17-28-15-13-26-11-9-23-22(24)29-18-21-19-7-5-3-4-6-8-20(19)21/h19-21H,2,5-18H2,1H3,(H,23,24).
What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 411.54 g/mol, XLogP of 2.63, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 134575396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).