[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate

C23H39NO6 — CID 130440874

IUPAC[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
SMILESCCCCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C23H39NO6/c1-2-3-11-26-13-15-28-17-18-29-16-14-27-12-10-24-23(25)30-19-22-20-8-6-4-5-7-9-21(20)22/h20-22H,2-3,6-19H2,1H3,(H,24,25)/t20-,21+,22?
InChIKeyCYTALLIOHAKWMC-CBQGHPETSA-N
MW425.57 g/mol
LogP3.02
Rot. Bonds17

About [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 130440874) has the molecular formula C23H39NO6 and a molecular weight of 425.57 g/mol. Its IUPAC name is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
PubChem CID130440874
Molecular FormulaC23H39NO6
Molecular Weight425.57 g/mol
Exact Mass425.28
IUPAC Name[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
SMILESCCCCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C23H39NO6/c1-2-3-11-26-13-15-28-17-18-29-16-14-27-12-10-24-23(25)30-19-22-20-8-6-4-5-7-9-21(20)22/h20-22H,2-3,6-19H2,1H3,(H,24,25)/t20-,21+,22?
InChIKeyCYTALLIOHAKWMC-CBQGHPETSA-N
XLogP3.02
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.02
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 [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate (CID 130440874) is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate is CCCCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is CYTALLIOHAKWMC-CBQGHPETSA-N. The full InChI is InChI=1S/C23H39NO6/c1-2-3-11-26-13-15-28-17-18-29-16-14-27-12-10-24-23(25)30-19-22-20-8-6-4-5-7-9-21(20)22/h20-22H,2-3,6-19H2,1H3,(H,24,25)/t20-,21+,22?.
What are the key properties of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 425.57 g/mol, XLogP of 3.02, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 130440874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).