2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde

C8H6F6O4 — CID 101028276

IUPAC2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde
SMILESC[C@@]1(CC=O)OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H6F6O4/c1-5(2-3-15)4(16)17-6(18-5,7(9,10)11)8(12,13)14/h3H,2H2,1H3/t5-/m0/s1
InChIKeyZIVWFWFIOJOCGW-YFKPBYRVSA-N
MW280.12 g/mol
LogP1.73
Rot. Bonds2

About 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde

2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 101028276) has the molecular formula C8H6F6O4 and a molecular weight of 280.12 g/mol. Its IUPAC name is 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID101028276
Molecular FormulaC8H6F6O4
Molecular Weight280.12 g/mol
Exact Mass280.02
IUPAC Name2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde
SMILESC[C@@]1(CC=O)OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H6F6O4/c1-5(2-3-15)4(16)17-6(18-5,7(9,10)11)8(12,13)14/h3H,2H2,1H3/t5-/m0/s1
InChIKeyZIVWFWFIOJOCGW-YFKPBYRVSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde (CID 101028276) is 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde is C[C@@]1(CC=O)OC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is ZIVWFWFIOJOCGW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H6F6O4/c1-5(2-3-15)4(16)17-6(18-5,7(9,10)11)8(12,13)14/h3H,2H2,1H3/t5-/m0/s1.
What are the key properties of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde?
2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 280.12 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 101028276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).