2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate

C18H29F5O4 — CID 58004999

IUPAC2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate
SMILESCCC(CC)(CCCC(=O)OCC(F)(F)C(F)(F)F)OC(=O)C(C)(C)CC
InChIInChI=1S/C18H29F5O4/c1-6-15(4,5)14(25)27-16(7-2,8-3)11-9-10-13(24)26-12-17(19,20)18(21,22)23/h6-12H2,1-5H3
InChIKeyDXERQERDCNAJTO-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.44
Rot. Bonds11

About 2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate

2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate (PubChem CID 58004999) has the molecular formula C18H29F5O4 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate
PubChem CID58004999
Molecular FormulaC18H29F5O4
Molecular Weight404.42 g/mol
Exact Mass404.20
IUPAC Name2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate
SMILESCCC(CC)(CCCC(=O)OCC(F)(F)C(F)(F)F)OC(=O)C(C)(C)CC
InChIInChI=1S/C18H29F5O4/c1-6-15(4,5)14(25)27-16(7-2,8-3)11-9-10-13(24)26-12-17(19,20)18(21,22)23/h6-12H2,1-5H3
InChIKeyDXERQERDCNAJTO-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate with MolForge

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Related Compounds

6-O-tert-butyl 1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate
CID 20742584
1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 23390666
Tert-butyl 4-(2,2-difluoro-5-methyl-1,3-dioxolan-4-yl)-2,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 23393218
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(2,2,3,3-tetrafluoropropyl) 3-(2-acetyloxy-2-methylbutyl)-2-methylbutanedioate
CID 57683810
Bis(2,2,2-trifluoroethyl) 2-(2-acetyloxy-2-methylbutyl)-3-methylbutanedioate
CID 57683814
Bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(2-acetyloxy-2-methylbutyl)-3-methylbutanedioate
CID 57683835
Bis(2,2,3,3,3-pentafluoropropyl) 2-(2-acetyloxy-2-methylbutyl)-3-methylbutanedioate
CID 57683855
Bis(2,2,3,3-tetrafluoropropyl) 2-(2-acetyloxy-2-methylbutyl)-3-methylbutanedioate
CID 57683873
1-O,2-O-bis(2,2,3,3-tetrafluoropropyl) 6-O-(2,2,2-trifluoroethyl) 4-acetyloxy-1,4,6-trimethylheptane-1,2,6-tricarboxylate
CID 57683876
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-(2,2,2-trifluoroethyl) 3-(2-acetyloxy-2-methylbutyl)-2-methylbutanedioate
CID 57683892
5-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 57831869
1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) 5-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-4-methylpentanedioate
CID 57944861

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate (CID 58004999) is 2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate is CCC(CC)(CCCC(=O)OCC(F)(F)C(F)(F)F)OC(=O)C(C)(C)CC.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate?
The InChIKey is DXERQERDCNAJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F5O4/c1-6-15(4,5)14(25)27-16(7-2,8-3)11-9-10-13(24)26-12-17(19,20)18(21,22)23/h6-12H2,1-5H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate?
2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate has a molecular weight of 404.42 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 5-(2,2-dimethylbutanoyloxy)-5-ethylheptanoate is sourced from PubChem (CID 58004999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).