(E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol

C10H8F12O2 — CID 6438224

IUPAC(E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
SMILESC/C(=C\C(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F12O2/c1-4(2-5(23,7(11,12)13)8(14,15)16)3-6(24,9(17,18)19)10(20,21)22/h2,23-24H,3H2,1H3/b4-2+
InChIKeyPTHJGFDUQRGSRD-DUXPYHPUSA-N
MW388.15 g/mol
LogP4.03
Rot. Bonds3

About (E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol

(E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol (PubChem CID 6438224) has the molecular formula C10H8F12O2 and a molecular weight of 388.15 g/mol. Its IUPAC name is (E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol.

Molecular Properties

Compound Name(E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
PubChem CID6438224
Molecular FormulaC10H8F12O2
Molecular Weight388.15 g/mol
Exact Mass388.03
IUPAC Name(E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
SMILESC/C(=C\C(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F12O2/c1-4(2-5(23,7(11,12)13)8(14,15)16)3-6(24,9(17,18)19)10(20,21)22/h2,23-24H,3H2,1H3/b4-2+
InChIKeyPTHJGFDUQRGSRD-DUXPYHPUSA-N
XLogP4.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.15
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?
The IUPAC name of (E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol (CID 6438224) is (E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol.
What is the SMILES notation for (E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?
The canonical SMILES for (E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol is C/C(=C\C(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?
The InChIKey is PTHJGFDUQRGSRD-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H8F12O2/c1-4(2-5(23,7(11,12)13)8(14,15)16)3-6(24,9(17,18)19)10(20,21)22/h2,23-24H,3H2,1H3/b4-2+.
What are the key properties of (E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?
(E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol has a molecular weight of 388.15 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol is sourced from PubChem (CID 6438224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).