2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate

C17H22F12O2 — CID 634056

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate
SMILESCC(C)CCCC(C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H22F12O2/c1-9(2)5-4-6-10(3)7-11(30)31-8-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(18)19/h9-10,12H,4-8H2,1-3H3
InChIKeyZTAANFDORGHFPK-UHFFFAOYSA-N
MW486.34 g/mol
LogP6.82
Rot. Bonds13

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate (PubChem CID 634056) has the molecular formula C17H22F12O2 and a molecular weight of 486.34 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate
PubChem CID634056
Molecular FormulaC17H22F12O2
Molecular Weight486.34 g/mol
Exact Mass486.14
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate
SMILESCC(C)CCCC(C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H22F12O2/c1-9(2)5-4-6-10(3)7-11(30)31-8-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(18)19/h9-10,12H,4-8H2,1-3H3
InChIKeyZTAANFDORGHFPK-UHFFFAOYSA-N
XLogP6.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.34
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate (CID 634056) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate is CC(C)CCCC(C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate?
The InChIKey is ZTAANFDORGHFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F12O2/c1-9(2)5-4-6-10(3)7-11(30)31-8-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(18)19/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate has a molecular weight of 486.34 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3,7-dimethyloctanoate is sourced from PubChem (CID 634056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).