(4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol

C20H28F12O2 — CID 91361115

IUPAC(4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol
SMILESC/C=C(/C)C(=C(C)C)C(F)(F)F.CC(C)=C(C)C(C)C(O)(C(F)(F)F)C(F)(F)F.OC(F)(F)F
InChIInChI=1S/C10H14F6O.C9H13F3.CHF3O/c1-5(2)6(3)7(4)8(17,9(11,12)13)10(14,15)16;1-5-7(4)8(6(2)3)9(10,11)12;2-1(3,4)5/h7,17H,1-4H3;5H,1-4H3;5H/b;7-5-;
InChIKeyXPWMJIKNWLUPAI-IQGCDTTGSA-N
MW528.42 g/mol
LogP8.18
Rot. Bonds3

About (4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol

(4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol (PubChem CID 91361115) has the molecular formula C20H28F12O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is (4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol.

Molecular Properties

Compound Name(4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol
PubChem CID91361115
Molecular FormulaC20H28F12O2
Molecular Weight528.42 g/mol
Exact Mass528.19
IUPAC Name(4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol
SMILESC/C=C(/C)C(=C(C)C)C(F)(F)F.CC(C)=C(C)C(C)C(O)(C(F)(F)F)C(F)(F)F.OC(F)(F)F
InChIInChI=1S/C10H14F6O.C9H13F3.CHF3O/c1-5(2)6(3)7(4)8(17,9(11,12)13)10(14,15)16;1-5-7(4)8(6(2)3)9(10,11)12;2-1(3,4)5/h7,17H,1-4H3;5H,1-4H3;5H/b;7-5-;
InChIKeyXPWMJIKNWLUPAI-IQGCDTTGSA-N
XLogP8.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol?
The IUPAC name of (4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol (CID 91361115) is (4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol.
What is the SMILES notation for (4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol?
The canonical SMILES for (4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol is C/C=C(/C)C(=C(C)C)C(F)(F)F.CC(C)=C(C)C(C)C(O)(C(F)(F)F)C(F)(F)F.OC(F)(F)F.
What is the InChIKey of (4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol?
The InChIKey is XPWMJIKNWLUPAI-IQGCDTTGSA-N. The full InChI is InChI=1S/C10H14F6O.C9H13F3.CHF3O/c1-5(2)6(3)7(4)8(17,9(11,12)13)10(14,15)16;1-5-7(4)8(6(2)3)9(10,11)12;2-1(3,4)5/h7,17H,1-4H3;5H,1-4H3;5H/b;7-5-;.
What are the key properties of (4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol?
(4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol has a molecular weight of 528.42 g/mol, XLogP of 8.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene;trifluoromethanol;1,1,1-trifluoro-3,4,5-trimethyl-2-(trifluoromethyl)hex-4-en-2-ol is sourced from PubChem (CID 91361115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).