2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid

C20H24F12O6 — CID 90967300

IUPAC2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid
SMILESC=C(CC1CC(C(OCOC)(C(F)(F)F)C(F)(F)F)CC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C20H24F12O6/c1-10(14(33)34)4-11-5-12(15(17(21,22)23,18(24,25)26)37-8-35-2)7-13(6-11)16(19(27,28)29,20(30,31)32)38-9-36-3/h11-13H,1,4-9H2,2-3H3,(H,33,34)
InChIKeyAYWYHHSQKGPKJW-UHFFFAOYSA-N
MW588.38 g/mol
LogP6.02
Rot. Bonds11

About 2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid

2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid (PubChem CID 90967300) has the molecular formula C20H24F12O6 and a molecular weight of 588.38 g/mol. Its IUPAC name is 2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid
PubChem CID90967300
Molecular FormulaC20H24F12O6
Molecular Weight588.38 g/mol
Exact Mass588.14
IUPAC Name2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid
SMILESC=C(CC1CC(C(OCOC)(C(F)(F)F)C(F)(F)F)CC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C20H24F12O6/c1-10(14(33)34)4-11-5-12(15(17(21,22)23,18(24,25)26)37-8-35-2)7-13(6-11)16(19(27,28)29,20(30,31)32)38-9-36-3/h11-13H,1,4-9H2,2-3H3,(H,33,34)
InChIKeyAYWYHHSQKGPKJW-UHFFFAOYSA-N
XLogP6.02
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.38
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid (CID 90967300) is 2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid is C=C(CC1CC(C(OCOC)(C(F)(F)F)C(F)(F)F)CC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid?
The InChIKey is AYWYHHSQKGPKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F12O6/c1-10(14(33)34)4-11-5-12(15(17(21,22)23,18(24,25)26)37-8-35-2)7-13(6-11)16(19(27,28)29,20(30,31)32)38-9-36-3/h11-13H,1,4-9H2,2-3H3,(H,33,34).
What are the key properties of 2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid?
2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid has a molecular weight of 588.38 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 90967300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).