2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate

C26H45F2NO5 — CID 165403529

IUPAC2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate
SMILESCC#CC(F)(F)OCCOC(=O)NCCOCCOCCCCCCC1CCCCCCCC1
InChIInChI=1S/C26H45F2NO5/c1-2-16-26(27,28)34-23-22-33-25(30)29-17-19-32-21-20-31-18-12-8-7-11-15-24-13-9-5-3-4-6-10-14-24/h24H,3-15,17-23H2,1H3,(H,29,30)
InChIKeyUZCSYMWFHOJTFF-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.08
Rot. Bonds17

About 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate

2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate (PubChem CID 165403529) has the molecular formula C26H45F2NO5 and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate
PubChem CID165403529
Molecular FormulaC26H45F2NO5
Molecular Weight489.64 g/mol
Exact Mass489.33
IUPAC Name2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate
SMILESCC#CC(F)(F)OCCOC(=O)NCCOCCOCCCCCCC1CCCCCCCC1
InChIInChI=1S/C26H45F2NO5/c1-2-16-26(27,28)34-23-22-33-25(30)29-17-19-32-21-20-31-18-12-8-7-11-15-24-13-9-5-3-4-6-10-14-24/h24H,3-15,17-23H2,1H3,(H,29,30)
InChIKeyUZCSYMWFHOJTFF-UHFFFAOYSA-N
XLogP6.08
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.08
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 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate?
The IUPAC name of 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate (CID 165403529) is 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate is CC#CC(F)(F)OCCOC(=O)NCCOCCOCCCCCCC1CCCCCCCC1.
What is the InChIKey of 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate?
The InChIKey is UZCSYMWFHOJTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45F2NO5/c1-2-16-26(27,28)34-23-22-33-25(30)29-17-19-32-21-20-31-18-12-8-7-11-15-24-13-9-5-3-4-6-10-14-24/h24H,3-15,17-23H2,1H3,(H,29,30).
What are the key properties of 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate?
2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate has a molecular weight of 489.64 g/mol, XLogP of 6.08, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluorobut-2-ynoxy)ethyl N-[2-[2-(6-cyclononylhexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 165403529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).