tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate

C28H49NO5 — CID 123688944

IUPACtert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate
SMILESCCC(C)(CCOCCNC(=O)OC(C)(C)C)OCCC(C)(C)OCC1C2CCC#CCCC21
InChIInChI=1S/C28H49NO5/c1-8-28(7,16-18-31-20-17-29-25(30)34-26(2,3)4)32-19-15-27(5,6)33-21-24-22-13-11-9-10-12-14-23(22)24/h22-24H,8,11-21H2,1-7H3,(H,29,30)
InChIKeyCKKURCZWKOLMFX-UHFFFAOYSA-N
MW479.70 g/mol
LogP5.73
Rot. Bonds14

About tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate

tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate (PubChem CID 123688944) has the molecular formula C28H49NO5 and a molecular weight of 479.70 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate
PubChem CID123688944
Molecular FormulaC28H49NO5
Molecular Weight479.70 g/mol
Exact Mass479.36
IUPAC Nametert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate
SMILESCCC(C)(CCOCCNC(=O)OC(C)(C)C)OCCC(C)(C)OCC1C2CCC#CCCC21
InChIInChI=1S/C28H49NO5/c1-8-28(7,16-18-31-20-17-29-25(30)34-26(2,3)4)32-19-15-27(5,6)33-21-24-22-13-11-9-10-12-14-23(22)24/h22-24H,8,11-21H2,1-7H3,(H,29,30)
InChIKeyCKKURCZWKOLMFX-UHFFFAOYSA-N
XLogP5.73
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.70
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate (CID 123688944) is tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate is CCC(C)(CCOCCNC(=O)OC(C)(C)C)OCCC(C)(C)OCC1C2CCC#CCCC21.
What is the InChIKey of tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate?
The InChIKey is CKKURCZWKOLMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO5/c1-8-28(7,16-18-31-20-17-29-25(30)34-26(2,3)4)32-19-15-27(5,6)33-21-24-22-13-11-9-10-12-14-23(22)24/h22-24H,8,11-21H2,1-7H3,(H,29,30).
What are the key properties of tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate?
tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate has a molecular weight of 479.70 g/mol, XLogP of 5.73, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylpentoxy]ethyl]carbamate is sourced from PubChem (CID 123688944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).