propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane

C18H23F17O2 — CID 91096390

IUPACpropyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCCOC(=O)C(C)(C)CC.FC(F)(F)F
InChIInChI=1S/C9H18O2.C8H5F13.CF4/c1-5-7-11-8(10)9(3,4)6-2;1-2(9)4(12,13)6(16,17)8(20,21)7(18,19)5(14,15)3(10)11;2-1(3,4)5/h5-7H2,1-4H3;2-3H,1H3;
InChIKeyFWGZGLIPHFNKTN-UHFFFAOYSA-N
MW594.35 g/mol
LogP8.64
Rot. Bonds10

About propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane

propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane (PubChem CID 91096390) has the molecular formula C18H23F17O2 and a molecular weight of 594.35 g/mol. Its IUPAC name is propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane.

Molecular Properties

Compound Namepropyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane
PubChem CID91096390
Molecular FormulaC18H23F17O2
Molecular Weight594.35 g/mol
Exact Mass594.14
IUPAC Namepropyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCCOC(=O)C(C)(C)CC.FC(F)(F)F
InChIInChI=1S/C9H18O2.C8H5F13.CF4/c1-5-7-11-8(10)9(3,4)6-2;1-2(9)4(12,13)6(16,17)8(20,21)7(18,19)5(14,15)3(10)11;2-1(3,4)5/h5-7H2,1-4H3;2-3H,1H3;
InChIKeyFWGZGLIPHFNKTN-UHFFFAOYSA-N
XLogP8.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.35
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate
CID 90775897
(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
CID 118257805
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
pentyl 2,2-dimethylbutanoate
CID 59940538
propyl 2,2-difluorobutanoate
CID 88537819
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
tridecyl 2,2-dimethylbutanoate
CID 59651442
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91743763

Frequently Asked Questions

What is the IUPAC name of propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane?
The IUPAC name of propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane (CID 91096390) is propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane.
What is the SMILES notation for propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane?
The canonical SMILES for propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCCOC(=O)C(C)(C)CC.FC(F)(F)F.
What is the InChIKey of propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane?
The InChIKey is FWGZGLIPHFNKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C8H5F13.CF4/c1-5-7-11-8(10)9(3,4)6-2;1-2(9)4(12,13)6(16,17)8(20,21)7(18,19)5(14,15)3(10)11;2-1(3,4)5/h5-7H2,1-4H3;2-3H,1H3;.
What are the key properties of propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane?
propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane has a molecular weight of 594.35 g/mol, XLogP of 8.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2-dimethylbutanoate;tetrafluoromethane;1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane is sourced from PubChem (CID 91096390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).