2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol

C15H29F3O3 — CID 146489951

IUPAC2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol
SMILESCCC(C)(O)CC(CC)(CO)COCCCCC(F)(F)F
InChIInChI=1S/C15H29F3O3/c1-4-13(3,20)10-14(5-2,11-19)12-21-9-7-6-8-15(16,17)18/h19-20H,4-12H2,1-3H3
InChIKeyLDYNHOQPVJGNFW-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.68
Rot. Bonds11

About 2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol

2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol (PubChem CID 146489951) has the molecular formula C15H29F3O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol.

Molecular Properties

Compound Name2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol
PubChem CID146489951
Molecular FormulaC15H29F3O3
Molecular Weight314.39 g/mol
Exact Mass314.21
IUPAC Name2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol
SMILESCCC(C)(O)CC(CC)(CO)COCCCCC(F)(F)F
InChIInChI=1S/C15H29F3O3/c1-4-13(3,20)10-14(5-2,11-19)12-21-9-7-6-8-15(16,17)18/h19-20H,4-12H2,1-3H3
InChIKeyLDYNHOQPVJGNFW-UHFFFAOYSA-N
XLogP3.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol?
The IUPAC name of 2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol (CID 146489951) is 2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol.
What is the SMILES notation for 2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol?
The canonical SMILES for 2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol is CCC(C)(O)CC(CC)(CO)COCCCCC(F)(F)F.
What is the InChIKey of 2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol?
The InChIKey is LDYNHOQPVJGNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3O3/c1-4-13(3,20)10-14(5-2,11-19)12-21-9-7-6-8-15(16,17)18/h19-20H,4-12H2,1-3H3.
What are the key properties of 2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol?
2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol has a molecular weight of 314.39 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-2-(5,5,5-trifluoropentoxymethyl)hexane-1,4-diol is sourced from PubChem (CID 146489951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).