4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol

C13H25F3O2 — CID 126657375

IUPAC4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol
SMILESCCCCCCC(C)CC(O)COCC(F)(F)F
InChIInChI=1S/C13H25F3O2/c1-3-4-5-6-7-11(2)8-12(17)9-18-10-13(14,15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyMQZOXGUTFJBJAH-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.92
Rot. Bonds10

About 4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol

4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol (PubChem CID 126657375) has the molecular formula C13H25F3O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol
PubChem CID126657375
Molecular FormulaC13H25F3O2
Molecular Weight270.33 g/mol
Exact Mass270.18
IUPAC Name4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol
SMILESCCCCCCC(C)CC(O)COCC(F)(F)F
InChIInChI=1S/C13H25F3O2/c1-3-4-5-6-7-11(2)8-12(17)9-18-10-13(14,15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyMQZOXGUTFJBJAH-UHFFFAOYSA-N
XLogP3.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol (CID 126657375) is 4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol is CCCCCCC(C)CC(O)COCC(F)(F)F.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol?
The InChIKey is MQZOXGUTFJBJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O2/c1-3-4-5-6-7-11(2)8-12(17)9-18-10-13(14,15)16/h11-12,17H,3-10H2,1-2H3.
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol?
4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol has a molecular weight of 270.33 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethoxy)decan-2-ol is sourced from PubChem (CID 126657375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).