tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate

C16H29NO6 — CID 123132112

IUPACtert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
SMILESC#CCOCCOCCOCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-5-7-19-9-11-21-13-14-22-12-10-20-8-6-17-15(18)23-16(2,3)4/h1H,6-14H2,2-4H3,(H,17,18)
InChIKeyAHCBQLUQQSACBL-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.21
Rot. Bonds13

About tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 123132112) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
PubChem CID123132112
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Nametert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
SMILESC#CCOCCOCCOCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-5-7-19-9-11-21-13-14-22-12-10-20-8-6-17-15(18)23-16(2,3)4/h1H,6-14H2,2-4H3,(H,17,18)
InChIKeyAHCBQLUQQSACBL-UHFFFAOYSA-N
XLogP1.21
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.21
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 tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate (CID 123132112) is tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate is C#CCOCCOCCOCCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is AHCBQLUQQSACBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6/c1-5-7-19-9-11-21-13-14-22-12-10-20-8-6-17-15(18)23-16(2,3)4/h1H,6-14H2,2-4H3,(H,17,18).
What are the key properties of tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 331.41 g/mol, XLogP of 1.21, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 123132112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).