tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate

C13H21F2NO2 — CID 54542556

IUPACtert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate
SMILESC=CCC(F)(F)C(C=CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO2/c1-6-8-10(13(14,15)9-7-2)16-11(17)18-12(3,4)5/h6-8,10H,2,9H2,1,3-5H3,(H,16,17)
InChIKeyZEGKGFDOMULFDC-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate

tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate (PubChem CID 54542556) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate
PubChem CID54542556
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Nametert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate
SMILESC=CCC(F)(F)C(C=CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21F2NO2/c1-6-8-10(13(14,15)9-7-2)16-11(17)18-12(3,4)5/h6-8,10H,2,9H2,1,3-5H3,(H,16,17)
InChIKeyZEGKGFDOMULFDC-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate?
The IUPAC name of tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate (CID 54542556) is tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate is C=CCC(F)(F)C(C=CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate?
The InChIKey is ZEGKGFDOMULFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2/c1-6-8-10(13(14,15)9-7-2)16-11(17)18-12(3,4)5/h6-8,10H,2,9H2,1,3-5H3,(H,16,17).
What are the key properties of tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate?
tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate has a molecular weight of 261.31 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate is sourced from PubChem (CID 54542556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).