bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate

C22H24F12O4 — CID 88614845

IUPACbis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)F)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H24F12O4/c23-19(24,25)17(20(26,27)28,13-7-3-1-4-8-13)37-15(35)11-12-16(36)38-18(21(29,30)31,22(32,33)34)14-9-5-2-6-10-14/h11-14H,1-10H2/b12-11+
InChIKeyICZOUPYBVJFWAZ-VAWYXSNFSA-N
MW580.41 g/mol
LogP7.52
Rot. Bonds6

About bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate

bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate (PubChem CID 88614845) has the molecular formula C22H24F12O4 and a molecular weight of 580.41 g/mol. Its IUPAC name is bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate
PubChem CID88614845
Molecular FormulaC22H24F12O4
Molecular Weight580.41 g/mol
Exact Mass580.15
IUPAC Namebis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)F)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H24F12O4/c23-19(24,25)17(20(26,27)28,13-7-3-1-4-8-13)37-15(35)11-12-16(36)38-18(21(29,30)31,22(32,33)34)14-9-5-2-6-10-14/h11-14H,1-10H2/b12-11+
InChIKeyICZOUPYBVJFWAZ-VAWYXSNFSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.41
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate?
The IUPAC name of bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate (CID 88614845) is bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)F)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate?
The InChIKey is ICZOUPYBVJFWAZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H24F12O4/c23-19(24,25)17(20(26,27)28,13-7-3-1-4-8-13)37-15(35)11-12-16(36)38-18(21(29,30)31,22(32,33)34)14-9-5-2-6-10-14/h11-14H,1-10H2/b12-11+.
What are the key properties of bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate?
bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate has a molecular weight of 580.41 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 88614845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).