2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C17H24F6O — CID 123588636

IUPAC2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(CC(C)(C)C)C1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H24F6O/c1-5-11(10-14(2,3)4)12-6-8-13(9-7-12)15(24,16(18,19)20)17(21,22)23/h6,8,11,24H,5,7,9-10H2,1-4H3
InChIKeyPMJJHWKZRFKSQU-UHFFFAOYSA-N
MW358.37 g/mol
LogP5.95
Rot. Bonds4

About 2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 123588636) has the molecular formula C17H24F6O and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID123588636
Molecular FormulaC17H24F6O
Molecular Weight358.37 g/mol
Exact Mass358.17
IUPAC Name2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(CC(C)(C)C)C1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H24F6O/c1-5-11(10-14(2,3)4)12-6-8-13(9-7-12)15(24,16(18,19)20)17(21,22)23/h6,8,11,24H,5,7,9-10H2,1-4H3
InChIKeyPMJJHWKZRFKSQU-UHFFFAOYSA-N
XLogP5.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.37
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

1-[6-(2-Bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol
CID 155935290
2,4-Ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol
CID 11783398
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
CID 20760916
[5-Methyl-4-(2-methylpropyl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanol
CID 68265078
1,1,1-Trifluoro-2-[4-(5-methylhexan-3-yl)cyclohexen-1-yl]but-3-en-2-ol
CID 68384493
1-(3-Tert-butyl-5-fluorocyclohexa-1,5-dien-1-yl)cyclohexan-1-ol
CID 70332633
2-[4-(2,5-Dimethylhexa-2,4-dien-3-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 88911742
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
7-(5,5-Dimethylhexan-3-yl)-2,4-bis(trifluoromethyl)bicyclo[3.3.1]nona-1(9),7-diene-2,4-diol
CID 91280846
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
3-(1,1-difluoroethyl)-1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 118646384

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 123588636) is 2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC(CC(C)(C)C)C1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is PMJJHWKZRFKSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O/c1-5-11(10-14(2,3)4)12-6-8-13(9-7-12)15(24,16(18,19)20)17(21,22)23/h6,8,11,24H,5,7,9-10H2,1-4H3.
What are the key properties of 2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 358.37 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 123588636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).