3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane

C14H27F3O — CID 174298617

IUPAC3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane
SMILESCCCOCC(C)(CC)CC(C)(CC)C(F)(F)F
InChIInChI=1S/C14H27F3O/c1-6-9-18-11-12(4,7-2)10-13(5,8-3)14(15,16)17/h6-11H2,1-5H3
InChIKeyXTOALPZXUNZATO-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.20
Rot. Bonds8

About 3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane

3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane (PubChem CID 174298617) has the molecular formula C14H27F3O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane.

Molecular Properties

Compound Name3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane
PubChem CID174298617
Molecular FormulaC14H27F3O
Molecular Weight268.36 g/mol
Exact Mass268.20
IUPAC Name3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane
SMILESCCCOCC(C)(CC)CC(C)(CC)C(F)(F)F
InChIInChI=1S/C14H27F3O/c1-6-9-18-11-12(4,7-2)10-13(5,8-3)14(15,16)17/h6-11H2,1-5H3
InChIKeyXTOALPZXUNZATO-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane?
The IUPAC name of 3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane (CID 174298617) is 3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane.
What is the SMILES notation for 3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane?
The canonical SMILES for 3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane is CCCOCC(C)(CC)CC(C)(CC)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane?
The InChIKey is XTOALPZXUNZATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3O/c1-6-9-18-11-12(4,7-2)10-13(5,8-3)14(15,16)17/h6-11H2,1-5H3.
What are the key properties of 3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane?
3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane has a molecular weight of 268.36 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane is sourced from PubChem (CID 174298617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).