butyl 2,2,3,4,4,4-hexafluorobutyl carbonate

C9H12F6O3 — CID 112758192

IUPACbutyl 2,2,3,4,4,4-hexafluorobutyl carbonate
SMILESCCCCOC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-2-3-4-17-7(16)18-5-8(11,12)6(10)9(13,14)15/h6H,2-5H2,1H3
InChIKeyQICOCLNMODAUSR-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.48
Rot. Bonds6

About butyl 2,2,3,4,4,4-hexafluorobutyl carbonate

butyl 2,2,3,4,4,4-hexafluorobutyl carbonate (PubChem CID 112758192) has the molecular formula C9H12F6O3 and a molecular weight of 282.18 g/mol. Its IUPAC name is butyl 2,2,3,4,4,4-hexafluorobutyl carbonate.

Molecular Properties

Compound Namebutyl 2,2,3,4,4,4-hexafluorobutyl carbonate
PubChem CID112758192
Molecular FormulaC9H12F6O3
Molecular Weight282.18 g/mol
Exact Mass282.07
IUPAC Namebutyl 2,2,3,4,4,4-hexafluorobutyl carbonate
SMILESCCCCOC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-2-3-4-17-7(16)18-5-8(11,12)6(10)9(13,14)15/h6H,2-5H2,1H3
InChIKeyQICOCLNMODAUSR-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-2,2,3,4,4,4-hexafluorobutyl] propyl carbonate
CID 99769633
1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91741855
1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
CID 91742160
2,2,3,4,4,4-hexafluorobutyl propan-2-yl carbonate
CID 112758191
[(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate
CID 99769689
2,2,3,4,4,4-hexafluorobutyl N-hexylcarbamate
CID 88898261
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl [(3R)-2,2,3,4,4,4-hexafluorobutyl] carbonate
CID 99769610
butyl 2,2,2-trichloroethyl carbonate
CID 6420663
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
magnesium;dibutyl carbonate;hydride
CID 174500135
butyl pentyl carbonate
CID 545576
(2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane
CID 98041582

Frequently Asked Questions

What is the IUPAC name of butyl 2,2,3,4,4,4-hexafluorobutyl carbonate?
The IUPAC name of butyl 2,2,3,4,4,4-hexafluorobutyl carbonate (CID 112758192) is butyl 2,2,3,4,4,4-hexafluorobutyl carbonate.
What is the SMILES notation for butyl 2,2,3,4,4,4-hexafluorobutyl carbonate?
The canonical SMILES for butyl 2,2,3,4,4,4-hexafluorobutyl carbonate is CCCCOC(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of butyl 2,2,3,4,4,4-hexafluorobutyl carbonate?
The InChIKey is QICOCLNMODAUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O3/c1-2-3-4-17-7(16)18-5-8(11,12)6(10)9(13,14)15/h6H,2-5H2,1H3.
What are the key properties of butyl 2,2,3,4,4,4-hexafluorobutyl carbonate?
butyl 2,2,3,4,4,4-hexafluorobutyl carbonate has a molecular weight of 282.18 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,3,4,4,4-hexafluorobutyl carbonate is sourced from PubChem (CID 112758192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).