2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol

C16H21F7O — CID 11783398

IUPAC2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(O)(C(F)(F)C(F)(F)C(F)(F)F)C(C(C)(C)C)=C1
InChIInChI=1S/C16H21F7O/c1-11(2,3)9-7-10(12(4,5)6)13(24,8-9)14(17,18)15(19,20)16(21,22)23/h7-8,24H,1-6H3
InChIKeyIVZDONRFCAHUOJ-UHFFFAOYSA-N
MW362.33 g/mol
LogP5.51
Rot. Bonds2

About 2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol

2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol (PubChem CID 11783398) has the molecular formula C16H21F7O and a molecular weight of 362.33 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol.

Molecular Properties

Compound Name2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol
PubChem CID11783398
Molecular FormulaC16H21F7O
Molecular Weight362.33 g/mol
Exact Mass362.15
IUPAC Name2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(O)(C(F)(F)C(F)(F)C(F)(F)F)C(C(C)(C)C)=C1
InChIInChI=1S/C16H21F7O/c1-11(2,3)9-7-10(12(4,5)6)13(24,8-9)14(17,18)15(19,20)16(21,22)23/h7-8,24H,1-6H3
InChIKeyIVZDONRFCAHUOJ-UHFFFAOYSA-N
XLogP5.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.33
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,6-Di-tert-butyl-4-trifluoromethylphenol
CID 67945072
1,1,1,3,3,3-hexafluoro-2-[(6R)-6-methyl-4-(5-methylhex-4-en-3-yl)cyclohexa-1,3-dien-1-yl]propan-2-ol
CID 89062357
1,1,1,3,3,3-Hexafluoro-2-[4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol
CID 90869162
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-2-pentylcyclopent-2-en-1-ol
CID 101874587
1,1,1,3-Tetrafluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]butan-2-ol
CID 123183717
6-Tert-butyl-1,1,1-trifluoro-8,8-dimethyl-2-(trifluoromethyl)nona-3,5-dien-2-ol
CID 123256435
2-[4-(5,5-Dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 123588636
6-Ethylidene-3-methylidene-5-(1,1,2-trifluoropropan-2-yl)deca-7,9-dien-5-ol
CID 123896089
(6Z,8Z)-5,6-dimethyl-7-(trifluoromethyl)deca-6,8-dien-5-ol
CID 126725696
2-Pentyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclopent-2-en-1-ol
CID 150123252
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptyl)-2-pentylcyclopent-2-en-1-ol
CID 150340897
1,1,1,3,3,3-Hexafluoro-2-[3-methyl-4-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]propan-2-ol
CID 164164963

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol?
The IUPAC name of 2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol (CID 11783398) is 2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol.
What is the SMILES notation for 2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol?
The canonical SMILES for 2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol is CC(C)(C)C1=CC(O)(C(F)(F)C(F)(F)C(F)(F)F)C(C(C)(C)C)=C1.
What is the InChIKey of 2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol?
The InChIKey is IVZDONRFCAHUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F7O/c1-11(2,3)9-7-10(12(4,5)6)13(24,8-9)14(17,18)15(19,20)16(21,22)23/h7-8,24H,1-6H3.
What are the key properties of 2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol?
2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol has a molecular weight of 362.33 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol is sourced from PubChem (CID 11783398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).