1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol

C12H16F6O2 — CID 167055856

IUPAC1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol
SMILESC/C=C\C(=C/C(C)C)OCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O2/c1-4-5-9(6-8(2)3)20-7-10(19,11(13,14)15)12(16,17)18/h4-6,8,19H,7H2,1-3H3/b5-4-,9-6+
InChIKeyTZCUUEYPCLEFIW-KMOPYBJPSA-N
MW306.25 g/mol
LogP3.97
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol (PubChem CID 167055856) has the molecular formula C12H16F6O2 and a molecular weight of 306.25 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol
PubChem CID167055856
Molecular FormulaC12H16F6O2
Molecular Weight306.25 g/mol
Exact Mass306.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol
SMILESC/C=C\C(=C/C(C)C)OCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O2/c1-4-5-9(6-8(2)3)20-7-10(19,11(13,14)15)12(16,17)18/h4-6,8,19H,7H2,1-3H3/b5-4-,9-6+
InChIKeyTZCUUEYPCLEFIW-KMOPYBJPSA-N
XLogP3.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-Difluoropent-2-enoxy)-2-methylpropan-1-ol
CID 91452014
2-[[(3E,5E)-3-ethenyl-2-methylocta-3,5,7-trien-2-yl]oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 129145664
2-[(E)-4,4-difluoropent-2-enoxy]-2-methylpropan-1-ol;ethane
CID 144089189
2-[(E)-4,4-difluoropent-2-enoxy]-2-methylpropan-1-ol
CID 144089190
2-[7-(2,2,2-Trifluoroethoxy)cyclohepta-1,3,6-trien-1-yl]oxyethanol
CID 144236674
7-(2,2,2-Trifluoroethoxy)cyclohepta-1,4,6-trien-1-ol
CID 144236681
1-(5-Fluorocyclohexa-1,5-dien-1-yl)oxy-2-methylpropan-2-ol
CID 156381352
1-(4,4-Difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene
CID 166687043
2-[(6-Ethyl-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 167055857
(7S)-2-(2-ethoxyethoxy)-7-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene
CID 173876665
1,1-difluoro-2-methyl-3-[(2Z,4Z)-4-methylhepta-2,4-dienoxy]propan-2-ol
CID 143372447
1-Cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-ol
CID 173539969

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol (CID 167055856) is 1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol is C/C=C\C(=C/C(C)C)OCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol?
The InChIKey is TZCUUEYPCLEFIW-KMOPYBJPSA-N. The full InChI is InChI=1S/C12H16F6O2/c1-4-5-9(6-8(2)3)20-7-10(19,11(13,14)15)12(16,17)18/h4-6,8,19H,7H2,1-3H3/b5-4-,9-6+.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol has a molecular weight of 306.25 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxymethyl]propan-2-ol is sourced from PubChem (CID 167055856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).