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

C12H18F6O — CID 89150469

IUPAC(E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol
SMILESCCC(C)/C=C/C[C@H](C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O/c1-4-8(2)6-5-7-9(3)10(19,11(13,14)15)12(16,17)18/h5-6,8-9,19H,4,7H2,1-3H3/b6-5+/t8?,9-/m0/s1
InChIKeyGKJKBUQMWYMMBT-XKLADVBSSA-N
MW292.26 g/mol
LogP4.47
Rot. Bonds5

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

(E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol (PubChem CID 89150469) has the molecular formula C12H18F6O and a molecular weight of 292.26 g/mol. Its IUPAC name is (E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol.

Molecular Properties

Compound Name(E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol
PubChem CID89150469
Molecular FormulaC12H18F6O
Molecular Weight292.26 g/mol
Exact Mass292.13
IUPAC Name(E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol
SMILESCCC(C)/C=C/C[C@H](C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O/c1-4-8(2)6-5-7-9(3)10(19,11(13,14)15)12(16,17)18/h5-6,8-9,19H,4,7H2,1-3H3/b6-5+/t8?,9-/m0/s1
InChIKeyGKJKBUQMWYMMBT-XKLADVBSSA-N
XLogP4.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 54.47
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-dimethyl-2-(trifluoromethyl)non-5-en-2-ol?
The IUPAC name of (E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol (CID 89150469) is (E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol.
What is the SMILES notation for (E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol?
The canonical SMILES for (E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol is CCC(C)/C=C/C[C@H](C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol?
The InChIKey is GKJKBUQMWYMMBT-XKLADVBSSA-N. The full InChI is InChI=1S/C12H18F6O/c1-4-8(2)6-5-7-9(3)10(19,11(13,14)15)12(16,17)18/h5-6,8-9,19H,4,7H2,1-3H3/b6-5+/t8?,9-/m0/s1.
What are the key properties of (E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol?
(E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol has a molecular weight of 292.26 g/mol, XLogP of 4.47, 5 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-dimethyl-2-(trifluoromethyl)non-5-en-2-ol is sourced from PubChem (CID 89150469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).