(E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol

C14H22F6O — CID 89150430

IUPAC(E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol
SMILESCC(/C=C/C[C@H](C)C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H22F6O/c1-9(11(3,4)5)7-6-8-10(2)12(21,13(15,16)17)14(18,19)20/h6-7,9-10,21H,8H2,1-5H3/b7-6+/t9?,10-/m0/s1
InChIKeyDCJIHELPCKQRDX-KFZAIYOSSA-N
MW320.32 g/mol
LogP5.11
Rot. Bonds4

About (E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol

(E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol (PubChem CID 89150430) has the molecular formula C14H22F6O and a molecular weight of 320.32 g/mol. Its IUPAC name is (E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol.

Molecular Properties

Compound Name(E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol
PubChem CID89150430
Molecular FormulaC14H22F6O
Molecular Weight320.32 g/mol
Exact Mass320.16
IUPAC Name(E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol
SMILESCC(/C=C/C[C@H](C)C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H22F6O/c1-9(11(3,4)5)7-6-8-10(2)12(21,13(15,16)17)14(18,19)20/h6-7,9-10,21H,8H2,1-5H3/b7-6+/t9?,10-/m0/s1
InChIKeyDCJIHELPCKQRDX-KFZAIYOSSA-N
XLogP5.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.32
LogP ≤ 55.11
H-Bond Donors ≤ 51
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 (E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol?
The IUPAC name of (E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol (CID 89150430) is (E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol.
What is the SMILES notation for (E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol?
The canonical SMILES for (E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol is CC(/C=C/C[C@H](C)C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol?
The InChIKey is DCJIHELPCKQRDX-KFZAIYOSSA-N. The full InChI is InChI=1S/C14H22F6O/c1-9(11(3,4)5)7-6-8-10(2)12(21,13(15,16)17)14(18,19)20/h6-7,9-10,21H,8H2,1-5H3/b7-6+/t9?,10-/m0/s1.
What are the key properties of (E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol?
(E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol has a molecular weight of 320.32 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol is sourced from PubChem (CID 89150430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).