5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane

C16H31F3O — CID 176970774

IUPAC5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane
SMILESC=CCCC(CCC)COC(C)(C)C.CCC(F)(F)F
InChIInChI=1S/C13H26O.C3H5F3/c1-6-8-10-12(9-7-2)11-14-13(3,4)5;1-2-3(4,5)6/h6,12H,1,7-11H2,2-5H3;2H2,1H3
InChIKeyZKMFQOQOUGGNAB-UHFFFAOYSA-N
MW296.42 g/mol
LogP6.14
Rot. Bonds7

About 5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane

5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane (PubChem CID 176970774) has the molecular formula C16H31F3O and a molecular weight of 296.42 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane
PubChem CID176970774
Molecular FormulaC16H31F3O
Molecular Weight296.42 g/mol
Exact Mass296.23
IUPAC Name5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane
SMILESC=CCCC(CCC)COC(C)(C)C.CCC(F)(F)F
InChIInChI=1S/C13H26O.C3H5F3/c1-6-8-10-12(9-7-2)11-14-13(3,4)5;1-2-3(4,5)6/h6,12H,1,7-11H2,2-5H3;2H2,1H3
InChIKeyZKMFQOQOUGGNAB-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.42
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane (CID 176970774) is 5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane is C=CCCC(CCC)COC(C)(C)C.CCC(F)(F)F.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane?
The InChIKey is ZKMFQOQOUGGNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O.C3H5F3/c1-6-8-10-12(9-7-2)11-14-13(3,4)5;1-2-3(4,5)6/h6,12H,1,7-11H2,2-5H3;2H2,1H3.
What are the key properties of 5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane?
5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane has a molecular weight of 296.42 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene;1,1,1-trifluoropropane is sourced from PubChem (CID 176970774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).