1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate

C13H16F6O5 — CID 139675890

IUPAC1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate
SMILESO=C(CC(O)C(=O)OC1CCCCC1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O5/c14-12(15,16)11(13(17,18)19)24-9(21)6-8(20)10(22)23-7-4-2-1-3-5-7/h7-8,11,20H,1-6H2
InChIKeyXDOLTVMSGYHPNG-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.65
Rot. Bonds5

About 1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate

1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate (PubChem CID 139675890) has the molecular formula C13H16F6O5 and a molecular weight of 366.25 g/mol. Its IUPAC name is 1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate
PubChem CID139675890
Molecular FormulaC13H16F6O5
Molecular Weight366.25 g/mol
Exact Mass366.09
IUPAC Name1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate
SMILESO=C(CC(O)C(=O)OC1CCCCC1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O5/c14-12(15,16)11(13(17,18)19)24-9(21)6-8(20)10(22)23-7-4-2-1-3-5-7/h7-8,11,20H,1-6H2
InChIKeyXDOLTVMSGYHPNG-UHFFFAOYSA-N
XLogP2.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate?
The IUPAC name of 1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate (CID 139675890) is 1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate.
What is the SMILES notation for 1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate?
The canonical SMILES for 1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate is O=C(CC(O)C(=O)OC1CCCCC1)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate?
The InChIKey is XDOLTVMSGYHPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O5/c14-12(15,16)11(13(17,18)19)24-9(21)6-8(20)10(22)23-7-4-2-1-3-5-7/h7-8,11,20H,1-6H2.
What are the key properties of 1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate?
1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate has a molecular weight of 366.25 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate is sourced from PubChem (CID 139675890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).