(E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol

C21H30F12OS — CID 130262443

IUPAC(E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
SMILESCC(C)(C)CCCS(C)(/C=C/CC(C)(C(F)(F)F)C(F)(F)F)/C=C/CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H30F12OS/c1-15(2,3)9-6-12-35(5,13-7-10-16(4,18(22,23)24)19(25,26)27)14-8-11-17(34,20(28,29)30)21(31,32)33/h7-8,13-14,34H,6,9-12H2,1-5H3/b13-7+,14-8+
InChIKeyILZSEABMMRGABG-FNCQTZNRSA-N
MW558.51 g/mol
LogP9.04
Rot. Bonds9

About (E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol

(E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol (PubChem CID 130262443) has the molecular formula C21H30F12OS and a molecular weight of 558.51 g/mol. Its IUPAC name is (E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol.

Molecular Properties

Compound Name(E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
PubChem CID130262443
Molecular FormulaC21H30F12OS
Molecular Weight558.51 g/mol
Exact Mass558.18
IUPAC Name(E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
SMILESCC(C)(C)CCCS(C)(/C=C/CC(C)(C(F)(F)F)C(F)(F)F)/C=C/CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H30F12OS/c1-15(2,3)9-6-12-35(5,13-7-10-16(4,18(22,23)24)19(25,26)27)14-8-11-17(34,20(28,29)30)21(31,32)33/h7-8,13-14,34H,6,9-12H2,1-5H3/b13-7+,14-8+
InChIKeyILZSEABMMRGABG-FNCQTZNRSA-N
XLogP9.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol with MolForge

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Related Compounds

(E)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)oct-4-ene-2,7-diol
CID 87143588
(E)-1,1,1-trifluoro-2-(trifluoromethyl)non-4-en-2-ol
CID 147960581
1,1,1,6,6,6-hexafluoro-2-methylhexan-2-ol
CID 116535920
molecular hydrogen;2,2,6,6-tetramethylheptane
CID 169194475
barium(2+);hydride;2,2,6,6-tetramethylheptane
CID 173027218
10,10,10-trifluoro-5,5-dimethyl-9-(trifluoromethyl)decane-1,9-diol
CID 21261674
sulfuric acid;2,2,6,6-tetramethylheptane
CID 175200152
argon;ethane;1,1,1-trifluoro-2,2-dimethylpropane;1,1,1-trifluoro-2,2,6,6-tetramethylheptane
CID 167697447
1-ethylsulfonyl-4,4-dimethylpentane
CID 11148231
7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid
CID 142684707
1,1,1-trifluoro-20,20-dimethylhenicosane
CID 152547440
(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanal
CID 89230328

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol?
The IUPAC name of (E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol (CID 130262443) is (E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol.
What is the SMILES notation for (E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol?
The canonical SMILES for (E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol is CC(C)(C)CCCS(C)(/C=C/CC(C)(C(F)(F)F)C(F)(F)F)/C=C/CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol?
The InChIKey is ILZSEABMMRGABG-FNCQTZNRSA-N. The full InChI is InChI=1S/C21H30F12OS/c1-15(2,3)9-6-12-35(5,13-7-10-16(4,18(22,23)24)19(25,26)27)14-8-11-17(34,20(28,29)30)21(31,32)33/h7-8,13-14,34H,6,9-12H2,1-5H3/b13-7+,14-8+.
What are the key properties of (E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol?
(E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol has a molecular weight of 558.51 g/mol, XLogP of 9.04, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4,4-dimethylpentyl-methyl-[(E)-5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pent-1-enyl]-λ4-sulfanyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol is sourced from PubChem (CID 130262443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).