(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate

C10H13F7O3 — CID 59289690

IUPAC(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate
SMILESCOC(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C10H13F7O3/c1-5(11)8(12,13)10(16,17)9(14,15)7(2,3)20-6(18)19-4/h5H,1-4H3
InChIKeyOEIKDYTVUOXKCM-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.81
Rot. Bonds5

About (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate

(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate (PubChem CID 59289690) has the molecular formula C10H13F7O3 and a molecular weight of 314.20 g/mol. Its IUPAC name is (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate.

Molecular Properties

Compound Name(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate
PubChem CID59289690
Molecular FormulaC10H13F7O3
Molecular Weight314.20 g/mol
Exact Mass314.08
IUPAC Name(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate
SMILESCOC(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C10H13F7O3/c1-5(11)8(12,13)10(16,17)9(14,15)7(2,3)20-6(18)19-4/h5H,1-4H3
InChIKeyOEIKDYTVUOXKCM-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate
CID 21020798
[4-Ethyl-2,2,3,4-tetrafluoro-1-(trifluoromethyl)cyclopentyl] methyl carbonate
CID 58820919
Methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
CID 58841686
(3,3,4,4,5,5,6-Heptafluoro-2-methylheptan-2-yl) (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) carbonate
CID 59289686
Methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate
CID 59676505
Tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
CID 88868480
Tert-butyl [1,1,1-trifluoro-4-propyl-2-(trifluoromethyl)heptan-2-yl] carbonate
CID 89370331
Tert-butyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate
CID 140480487
1,1,1-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)heptane
CID 175886376
tert-Butyl 1H,1H-perfluorohexyl carbonate
CID 99769672
tert-Butyl 1H,1H,2H,2H-perfluorohexyl carbonate
CID 99769673
tert-Butyl 1H,1H,7H-perfluorohexyl carbonate
CID 99769674

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate?
The IUPAC name of (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate (CID 59289690) is (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate.
What is the SMILES notation for (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate?
The canonical SMILES for (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate is COC(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(C)F.
What is the InChIKey of (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate?
The InChIKey is OEIKDYTVUOXKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F7O3/c1-5(11)8(12,13)10(16,17)9(14,15)7(2,3)20-6(18)19-4/h5H,1-4H3.
What are the key properties of (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate?
(3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate has a molecular weight of 314.20 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6-heptafluoro-2-methylheptan-2-yl) methyl carbonate is sourced from PubChem (CID 59289690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).