(E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol

C15H21F5O — CID 10267508

IUPAC(E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
SMILESCC1=C(/C=C/C(C)(O)C(F)(F)C(F)(F)F)C(C)(C)CCC1
InChIInChI=1S/C15H21F5O/c1-10-6-5-8-12(2,3)11(10)7-9-13(4,21)14(16,17)15(18,19)20/h7,9,21H,5-6,8H2,1-4H3/b9-7+
InChIKeyGNCBDYXQHLNECP-VQHVLOKHSA-N
MW312.32 g/mol
LogP5.02
Rot. Bonds3

About (E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol

(E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol (PubChem CID 10267508) has the molecular formula C15H21F5O and a molecular weight of 312.32 g/mol. Its IUPAC name is (E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
PubChem CID10267508
Molecular FormulaC15H21F5O
Molecular Weight312.32 g/mol
Exact Mass312.15
IUPAC Name(E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
SMILESCC1=C(/C=C/C(C)(O)C(F)(F)C(F)(F)F)C(C)(C)CCC1
InChIInChI=1S/C15H21F5O/c1-10-6-5-8-12(2,3)11(10)7-9-13(4,21)14(16,17)15(18,19)20/h7,9,21H,5-6,8H2,1-4H3/b9-7+
InChIKeyGNCBDYXQHLNECP-VQHVLOKHSA-N
XLogP5.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.32
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol with MolForge

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Related Compounds

1,4-Pentadien-3-ol, 3-methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 6436846
1-Hexene-3,5-diol, 6,6,6-trifluoro-5-trifluoromethyl-1-(2,6,6-trimethylcyclohex-1-enyl)-
CID 5992529
3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol
CID 100944
2,4-Ditert-butyl-1-(1,1,2,2,3,3,3-heptafluoropropyl)cyclopenta-2,4-dien-1-ol
CID 11783398
(E)-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dec-3-en-2-ol
CID 22451075
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
2,4-Ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol
CID 70400563
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
1,1,1,3-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
3,5-Ditert-butyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-ol
CID 140355642

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
The IUPAC name of (E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol (CID 10267508) is (E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol.
What is the SMILES notation for (E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
The canonical SMILES for (E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol is CC1=C(/C=C/C(C)(O)C(F)(F)C(F)(F)F)C(C)(C)CCC1.
What is the InChIKey of (E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
The InChIKey is GNCBDYXQHLNECP-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H21F5O/c1-10-6-5-8-12(2,3)11(10)7-9-13(4,21)14(16,17)15(18,19)20/h7,9,21H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of (E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
(E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol has a molecular weight of 312.32 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,5-pentafluoro-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol is sourced from PubChem (CID 10267508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).