3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C13H11F15O2 — CID 91691594

IUPAC3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCC(C)C(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F15O2/c1-4(2)5(3)30-6(29)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4-5H,1-3H3
InChIKeyIHUFQUGUZNPEEO-UHFFFAOYSA-N
MW484.20 g/mol
LogP5.95
Rot. Bonds8

About 3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 91691594) has the molecular formula C13H11F15O2 and a molecular weight of 484.20 g/mol. Its IUPAC name is 3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Name3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID91691594
Molecular FormulaC13H11F15O2
Molecular Weight484.20 g/mol
Exact Mass484.05
IUPAC Name3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCC(C)C(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F15O2/c1-4(2)5(3)30-6(29)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4-5H,1-3H3
InChIKeyIHUFQUGUZNPEEO-UHFFFAOYSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.20
LogP ≤ 55.95
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

Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, ethyl ester
CID 76555
Ethyl perfluorononan-1-oate
CID 121681
Heptadecafluorononanoic acid, propyl ester
CID 2748478
Butyl perfluorooctanoate
CID 2778841
Ethyl 3-(perfluorohexyl)propanoate
CID 11761588
Heptadecafluorononanoic acid, butyl ester
CID 14473827
Propan-2-yl heptadecafluorononanoate
CID 53438585
2-Octyl heptafluorobutanoate
CID 6428479
Octanoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, ethyl ester
CID 11133252
Ethyl perfluorododecanoate
CID 2737217
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 14984516
Ethyl perfluoroundecanoate
CID 85820714

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of 3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 91691594) is 3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for 3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for 3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is CC(C)C(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is IHUFQUGUZNPEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F15O2/c1-4(2)5(3)30-6(29)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4-5H,1-3H3.
What are the key properties of 3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 484.20 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 91691594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).