9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate

C24H39NO5 — CID 129308847

About 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate

9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate (PubChem CID 129308847) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate.

Molecular Properties

• Compound Name: 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate
• PubChem CID: 129308847
• Molecular Formula: C24H39NO5
• Molecular Weight: 421.58 g/mol
• Exact Mass: 421.28
• IUPAC Name: 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate
• SMILES: CC(C)(CCNC(=O)OCC1C2CCC#CCCC21)OCCC(C)(C)OCCC=O
• InChI: InChI=1S/C24H39NO5/c1-23(2,30-17-13-24(3,4)29-16-9-15-26)12-14-25-22(27)28-18-21-19-10-7-5-6-8-11-20(19)21/h15,19-21H,7-14,16-18H2,1-4H3,(H,25,27)
• InChIKey: MCQUFNVIZRGQTD-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate?

The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate (CID 129308847) is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate.

What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate?

The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate is CC(C)(CCNC(=O)OCC1C2CCC#CCCC21)OCCC(C)(C)OCCC=O.

What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate?

The InChIKey is MCQUFNVIZRGQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5/c1-23(2,30-17-13-24(3,4)29-16-9-15-26)12-14-25-22(27)28-18-21-19-10-7-5-6-8-11-20(19)21/h15,19-21H,7-14,16-18H2,1-4H3,(H,25,27).

What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate?

9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate has a molecular weight of 421.58 g/mol, XLogP of 4.11, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate is sourced from PubChem (CID 129308847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).