(2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol

C21H27F3O2S — CID 144605305

IUPAC(2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol
SMILESCC/C(C)=C(C)\C(CO)=C(O)\C=C(/C)CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3O2S/c1-5-15(3)16(4)19(13-25)20(26)12-14(2)10-11-27-18-8-6-17(7-9-18)21(22,23)24/h6-9,12,25-26H,5,10-11,13H2,1-4H3/b14-12+,16-15-,20-19-
InChIKeyMYJPEQRLPUBVNN-LHMIJKRYSA-N
MW400.51 g/mol
LogP6.68
Rot. Bonds8

About (2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol

(2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol (PubChem CID 144605305) has the molecular formula C21H27F3O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is (2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol.

Molecular Properties

Compound Name(2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol
PubChem CID144605305
Molecular FormulaC21H27F3O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name(2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol
SMILESCC/C(C)=C(C)\C(CO)=C(O)\C=C(/C)CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3O2S/c1-5-15(3)16(4)19(13-25)20(26)12-14(2)10-11-27-18-8-6-17(7-9-18)21(22,23)24/h6-9,12,25-26H,5,10-11,13H2,1-4H3/b14-12+,16-15-,20-19-
InChIKeyMYJPEQRLPUBVNN-LHMIJKRYSA-N
XLogP6.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol?
The IUPAC name of (2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol (CID 144605305) is (2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol.
What is the SMILES notation for (2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol?
The canonical SMILES for (2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol is CC/C(C)=C(C)\C(CO)=C(O)\C=C(/C)CCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol?
The InChIKey is MYJPEQRLPUBVNN-LHMIJKRYSA-N. The full InChI is InChI=1S/C21H27F3O2S/c1-5-15(3)16(4)19(13-25)20(26)12-14(2)10-11-27-18-8-6-17(7-9-18)21(22,23)24/h6-9,12,25-26H,5,10-11,13H2,1-4H3/b14-12+,16-15-,20-19-.
What are the key properties of (2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol?
(2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol has a molecular weight of 400.51 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-methyl-2-[(Z)-3-methylpent-2-en-2-yl]-7-[4-(trifluoromethyl)phenyl]sulfanylhepta-2,4-diene-1,3-diol is sourced from PubChem (CID 144605305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).