(E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol

C9H15F3O2 — CID 170150966

IUPAC(E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol
SMILESCC/C=C(/O)C(C)(C)OCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-4-5-7(13)8(2,3)14-6-9(10,11)12/h5,13H,4,6H2,1-3H3/b7-5+
InChIKeyHOWCZFCQEGUULH-FNORWQNLSA-N
MW212.21 g/mol
LogP3.20
Rot. Bonds4

About (E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol

(E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol (PubChem CID 170150966) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is (E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol.

Molecular Properties

Compound Name(E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol
PubChem CID170150966
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name(E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol
SMILESCC/C=C(/O)C(C)(C)OCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-4-5-7(13)8(2,3)14-6-9(10,11)12/h5,13H,4,6H2,1-3H3/b7-5+
InChIKeyHOWCZFCQEGUULH-FNORWQNLSA-N
XLogP3.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol?
The IUPAC name of (E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol (CID 170150966) is (E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol.
What is the SMILES notation for (E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol?
The canonical SMILES for (E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol is CC/C=C(/O)C(C)(C)OCC(F)(F)F.
What is the InChIKey of (E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol?
The InChIKey is HOWCZFCQEGUULH-FNORWQNLSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-4-5-7(13)8(2,3)14-6-9(10,11)12/h5,13H,4,6H2,1-3H3/b7-5+.
What are the key properties of (E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol?
(E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol has a molecular weight of 212.21 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-2-(2,2,2-trifluoroethoxy)hex-3-en-3-ol is sourced from PubChem (CID 170150966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).