2-methyl-8-(2,2,2-trifluoroethoxy)octanal

C11H19F3O2 — CID 91044256

IUPAC2-methyl-8-(2,2,2-trifluoroethoxy)octanal
SMILESCC(C=O)CCCCCCOCC(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-10(8-15)6-4-2-3-5-7-16-9-11(12,13)14/h8,10H,2-7,9H2,1H3
InChIKeySQUIXSZZKZGPHY-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.35
Rot. Bonds9

About 2-methyl-8-(2,2,2-trifluoroethoxy)octanal

2-methyl-8-(2,2,2-trifluoroethoxy)octanal (PubChem CID 91044256) has the molecular formula C11H19F3O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-methyl-8-(2,2,2-trifluoroethoxy)octanal.

Molecular Properties

Compound Name2-methyl-8-(2,2,2-trifluoroethoxy)octanal
PubChem CID91044256
Molecular FormulaC11H19F3O2
Molecular Weight240.26 g/mol
Exact Mass240.13
IUPAC Name2-methyl-8-(2,2,2-trifluoroethoxy)octanal
SMILESCC(C=O)CCCCCCOCC(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-10(8-15)6-4-2-3-5-7-16-9-11(12,13)14/h8,10H,2-7,9H2,1H3
InChIKeySQUIXSZZKZGPHY-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(2,2,2-trifluoroethoxy)octanal?
The IUPAC name of 2-methyl-8-(2,2,2-trifluoroethoxy)octanal (CID 91044256) is 2-methyl-8-(2,2,2-trifluoroethoxy)octanal.
What is the SMILES notation for 2-methyl-8-(2,2,2-trifluoroethoxy)octanal?
The canonical SMILES for 2-methyl-8-(2,2,2-trifluoroethoxy)octanal is CC(C=O)CCCCCCOCC(F)(F)F.
What is the InChIKey of 2-methyl-8-(2,2,2-trifluoroethoxy)octanal?
The InChIKey is SQUIXSZZKZGPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2/c1-10(8-15)6-4-2-3-5-7-16-9-11(12,13)14/h8,10H,2-7,9H2,1H3.
What are the key properties of 2-methyl-8-(2,2,2-trifluoroethoxy)octanal?
2-methyl-8-(2,2,2-trifluoroethoxy)octanal has a molecular weight of 240.26 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(2,2,2-trifluoroethoxy)octanal is sourced from PubChem (CID 91044256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).