2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate

C15H23F5O4 — CID 58004956

IUPAC2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate
SMILESCCC(C)C(=O)OC(C)(C)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5O4/c1-5-10(2)12(22)24-13(3,4)8-6-7-11(21)23-9-14(16,17)15(18,19)20/h10H,5-9H2,1-4H3
InChIKeyHBOVHEOUUQFKIU-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.27
Rot. Bonds9

About 2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate

2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate (PubChem CID 58004956) has the molecular formula C15H23F5O4 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate
PubChem CID58004956
Molecular FormulaC15H23F5O4
Molecular Weight362.34 g/mol
Exact Mass362.15
IUPAC Name2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate
SMILESCCC(C)C(=O)OC(C)(C)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5O4/c1-5-10(2)12(22)24-13(3,4)8-6-7-11(21)23-9-14(16,17)15(18,19)20/h10H,5-9H2,1-4H3
InChIKeyHBOVHEOUUQFKIU-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 57683793
CID 57683793
CID 57683795
CID 57683795
CID 57683805
CID 57683805
CID 57683808
CID 57683808
CID 57683820
CID 57683820
CID 57683821
CID 57683821
CID 57683838
CID 57683838
CID 57683857
CID 57683857
CID 57683872
CID 57683872
CID 57683875
CID 57683875
CID 58004961
CID 58004961
CID 58004962
CID 58004962

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate (CID 58004956) is 2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate is CCC(C)C(=O)OC(C)(C)CCCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate?
The InChIKey is HBOVHEOUUQFKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F5O4/c1-5-10(2)12(22)24-13(3,4)8-6-7-11(21)23-9-14(16,17)15(18,19)20/h10H,5-9H2,1-4H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate?
2,2,3,3,3-pentafluoropropyl 5-methyl-5-(2-methylbutanoyloxy)hexanoate has a molecular weight of 362.34 g/mol, XLogP of 4.27, 9 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-methyl-5-(2-methylbutanoyloxy)hexanoate is sourced from PubChem (CID 58004956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).