9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate

C22H35NO7 — CID 121357456

IUPAC9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESO=CCCOCCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C22H35NO7/c24-9-5-10-26-12-14-28-16-17-29-15-13-27-11-8-23-22(25)30-18-21-19-6-3-1-2-4-7-20(19)21/h9,19-21H,3-8,10-18H2,(H,23,25)
InChIKeyCVBRPTIKTOYYKR-UHFFFAOYSA-N
MW425.52 g/mol
LogP1.81
Rot. Bonds17

About 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 121357456) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID121357456
Molecular FormulaC22H35NO7
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESO=CCCOCCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C22H35NO7/c24-9-5-10-26-12-14-28-16-17-29-15-13-27-11-8-23-22(25)30-18-21-19-6-3-1-2-4-7-20(19)21/h9,19-21H,3-8,10-18H2,(H,23,25)
InChIKeyCVBRPTIKTOYYKR-UHFFFAOYSA-N
XLogP1.81
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 121357456) is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is O=CCCOCCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is CVBRPTIKTOYYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO7/c24-9-5-10-26-12-14-28-16-17-29-15-13-27-11-8-23-22(25)30-18-21-19-6-3-1-2-4-7-20(19)21/h9,19-21H,3-8,10-18H2,(H,23,25).
What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 425.52 g/mol, XLogP of 1.81, 17 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 121357456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).