2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid

C15H24F4O5 — CID 158160244

IUPAC2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)CC(O)(F)C(F)(F)F
InChIInChI=1S/C15H24F4O5/c1-6-13(5,8-12(3,4)10(20)21)11(22)24-9(2)7-14(16,23)15(17,18)19/h9,23H,6-8H2,1-5H3,(H,20,21)
InChIKeyRXHSNSBBKBPJNT-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.45
Rot. Bonds8

About 2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid

2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid (PubChem CID 158160244) has the molecular formula C15H24F4O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid
PubChem CID158160244
Molecular FormulaC15H24F4O5
Molecular Weight360.34 g/mol
Exact Mass360.16
IUPAC Name2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)CC(O)(F)C(F)(F)F
InChIInChI=1S/C15H24F4O5/c1-6-13(5,8-12(3,4)10(20)21)11(22)24-9(2)7-14(16,23)15(17,18)19/h9,23H,6-8H2,1-5H3,(H,20,21)
InChIKeyRXHSNSBBKBPJNT-UHFFFAOYSA-N
XLogP3.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid?
The IUPAC name of 2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid (CID 158160244) is 2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid.
What is the SMILES notation for 2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid?
The canonical SMILES for 2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid is CCC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)CC(O)(F)C(F)(F)F.
What is the InChIKey of 2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid?
The InChIKey is RXHSNSBBKBPJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F4O5/c1-6-13(5,8-12(3,4)10(20)21)11(22)24-9(2)7-14(16,23)15(17,18)19/h9,23H,6-8H2,1-5H3,(H,20,21).
What are the key properties of 2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid?
2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid has a molecular weight of 360.34 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid is sourced from PubChem (CID 158160244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).