4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol

C13H20F6O — CID 88902184

IUPAC4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol
SMILESCC(C)=CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H20F6O/c1-8(2)6-9(10(3,4)5)7-11(20,12(14,15)16)13(17,18)19/h6,9,20H,7H2,1-5H3
InChIKeyRJTCTNOHZYXKSG-UHFFFAOYSA-N
MW306.29 g/mol
LogP4.86
Rot. Bonds3

About 4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol

4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol (PubChem CID 88902184) has the molecular formula C13H20F6O and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol.

Molecular Properties

Compound Name4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol
PubChem CID88902184
Molecular FormulaC13H20F6O
Molecular Weight306.29 g/mol
Exact Mass306.14
IUPAC Name4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol
SMILESCC(C)=CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H20F6O/c1-8(2)6-9(10(3,4)5)7-11(20,12(14,15)16)13(17,18)19/h6,9,20H,7H2,1-5H3
InChIKeyRJTCTNOHZYXKSG-UHFFFAOYSA-N
XLogP4.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-[3-fluoro-1-(2-methylprop-2-enyl)cyclobut-2-en-1-yl]propan-2-ol
CID 58854821
2-Cyclohex-3-en-1-yl-1,1,1-trifluoropropan-2-ol
CID 67968242
2-Cyclohex-3-en-1-yl-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87065331
(Z)-1,1,1-trifluoro-4,9-dimethyl-2-(trifluoromethyl)dec-6-en-2-ol
CID 87065546
(Z)-1,1,1-trifluoro-3,8-dimethyl-2-(trifluoromethyl)non-5-en-2-ol
CID 87065547
(E,3S)-1,1,1-trifluoro-3,7,8,8-tetramethyl-2-(trifluoromethyl)non-5-en-2-ol
CID 89150430
(E,3S)-1,1,1-trifluoro-3,7-dimethyl-2-(trifluoromethyl)non-5-en-2-ol
CID 89150469
(Z)-1,1,1-trifluoro-2-(trifluoromethyl)dec-6-en-2-ol
CID 89159878
(Z)-4-ethyl-1,1,1-trifluoro-2-(trifluoromethyl)oct-6-en-2-ol
CID 89159894
1,1,1,3,3,3-Hexafluoro-2-(1-methylcyclohex-3-en-1-yl)propan-2-ol
CID 89211045
2-[4-(3,3-Dimethylbutyl)cyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 89380213
5-Tert-butyl-1,1,1-trifluoro-7,7-dimethyl-2-(trifluoromethyl)oct-4-en-2-ol
CID 91173779

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol?
The IUPAC name of 4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol (CID 88902184) is 4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol.
What is the SMILES notation for 4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol?
The canonical SMILES for 4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol is CC(C)=CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol?
The InChIKey is RJTCTNOHZYXKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O/c1-8(2)6-9(10(3,4)5)7-11(20,12(14,15)16)13(17,18)19/h6,9,20H,7H2,1-5H3.
What are the key properties of 4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol?
4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol has a molecular weight of 306.29 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-en-2-ol is sourced from PubChem (CID 88902184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).