5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol

C17H18F6O2 — CID 58852652

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol
SMILESCC1=C(O)C=C(C(C2=CC(O)=C(C)CC2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H18F6O2/c1-9-3-5-11(7-13(9)24)15(16(18,19)20,17(21,22)23)12-6-4-10(2)14(25)8-12/h7-8,24-25H,3-6H2,1-2H3
InChIKeyPGFZTRNZLJPRMM-UHFFFAOYSA-N
MW368.32 g/mol
LogP6.20
Rot. Bonds2

About 5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol

5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol (PubChem CID 58852652) has the molecular formula C17H18F6O2 and a molecular weight of 368.32 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol
PubChem CID58852652
Molecular FormulaC17H18F6O2
Molecular Weight368.32 g/mol
Exact Mass368.12
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol
SMILESCC1=C(O)C=C(C(C2=CC(O)=C(C)CC2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H18F6O2/c1-9-3-5-11(7-13(9)24)15(16(18,19)20,17(21,22)23)12-6-4-10(2)14(25)8-12/h7-8,24-25H,3-6H2,1-2H3
InChIKeyPGFZTRNZLJPRMM-UHFFFAOYSA-N
XLogP6.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol with MolForge

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Related Compounds

(3E,5E,7E)-1,1,1-trifluoro-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ol
CID 134980122
2,4-Ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol
CID 70400563
(4S)-6-fluoro-5-methyl-4-(4-methylcyclohexen-1-yl)cyclohexa-1,5-dien-1-ol
CID 163479826
Molybdenum;5-pentyl-2-(11,11,11-trifluoroundecan-4-yl)benzene-3-id-1-ol
CID 178815254
(E)-1,1,1-trifluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 10244447
(E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
CID 10267508
1-[1,1,1,3,3,3-Hexafluoro-2-(1-hydroxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)propan-2-yl]-3,5-dimethylcyclohexa-2,4-dien-1-ol
CID 160176403
2-Ethyl-5-[5-(trifluoromethyl)cyclohex-3-en-1-yl]cyclohexa-1,5-dien-1-ol
CID 162562430
3,7-Dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-5-ol
CID 87891406
4-[(4-Hydroxy-1,3-dimethylcyclohexa-2,4-dien-1-yl)methyl]-4,6-dimethylcyclohexa-1,5-dien-1-ol
CID 139758862
4-[(4-Hydroxy-1-methyl-2-propylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propylcyclohexa-1,5-dien-1-ol
CID 139991281
(5Z,7Z)-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,5,7-tetraen-4-ol
CID 173166138

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol (CID 58852652) is 5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol is CC1=C(O)C=C(C(C2=CC(O)=C(C)CC2)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol?
The InChIKey is PGFZTRNZLJPRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6O2/c1-9-3-5-11(7-13(9)24)15(16(18,19)20,17(21,22)23)12-6-4-10(2)14(25)8-12/h7-8,24-25H,3-6H2,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol?
5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol has a molecular weight of 368.32 g/mol, XLogP of 6.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-2-methylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 58852652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).