2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal

C13H17F7O2 — CID 10472285

IUPAC2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal
SMILESCCOC(C=O)(C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7O2/c1-2-22-10(8-21,9-6-4-3-5-7-9)11(14,15)12(16,17)13(18,19)20/h8-9H,2-7H2,1H3
InChIKeyIYMBXPRRQFKYIS-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.37
Rot. Bonds6

About 2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal

2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal (PubChem CID 10472285) has the molecular formula C13H17F7O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is 2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal.

Molecular Properties

Compound Name2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal
PubChem CID10472285
Molecular FormulaC13H17F7O2
Molecular Weight338.26 g/mol
Exact Mass338.11
IUPAC Name2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal
SMILESCCOC(C=O)(C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7O2/c1-2-22-10(8-21,9-6-4-3-5-7-9)11(14,15)12(16,17)13(18,19)20/h8-9H,2-7H2,1H3
InChIKeyIYMBXPRRQFKYIS-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-Difluorocyclohexyl)-2-methoxyacetaldehyde
CID 155819576
4,4-Difluoro-1-methoxycyclohexane-1-carbaldehyde
CID 155821930
1-(4,4-Difluoro-1-methoxycyclohexyl)-2-methylpropan-1-one
CID 89692015
10-Cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)decanal
CID 91269317
4-(Trifluoromethyl)-1-(2,2,3-trimethylbutoxy)cyclohexane-1-carbaldehyde
CID 134199491
1-(4,4-Difluoro-1-methoxycyclohexyl)-2-methylbutan-1-one
CID 145610245
1-(2-Methylpropoxy)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 146330728
1-Butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 155200981
2-Methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one
CID 155200982
1-[1-(2,2,3,3-Tetrafluoropropoxy)cyclohexyl]ethanone
CID 167251937
Ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate
CID 175289545
2-Methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one
CID 176614493

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal?
The IUPAC name of 2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal (CID 10472285) is 2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal.
What is the SMILES notation for 2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal?
The canonical SMILES for 2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal is CCOC(C=O)(C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal?
The InChIKey is IYMBXPRRQFKYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F7O2/c1-2-22-10(8-21,9-6-4-3-5-7-9)11(14,15)12(16,17)13(18,19)20/h8-9H,2-7H2,1H3.
What are the key properties of 2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal?
2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal has a molecular weight of 338.26 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal is sourced from PubChem (CID 10472285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).