5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol

C22H35F3O2 — CID 122493501

IUPAC5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol
SMILESC/C(=C\CC1C(O)C=CC(O)C1C(F)(F)F)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C22H35F3O2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-19(26)13-14-20(27)21(18)22(23,24)25/h9,11,13-15,18-21,26-27H,5-8,10,12H2,1-4H3/b16-9+,17-11+
InChIKeyHNMDUOJHVYMZDI-BTMZFSHUSA-N
MW388.51 g/mol
LogP5.96
Rot. Bonds9

About 5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol

5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol (PubChem CID 122493501) has the molecular formula C22H35F3O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol
PubChem CID122493501
Molecular FormulaC22H35F3O2
Molecular Weight388.51 g/mol
Exact Mass388.26
IUPAC Name5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol
SMILESC/C(=C\CC1C(O)C=CC(O)C1C(F)(F)F)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C22H35F3O2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-19(26)13-14-20(27)21(18)22(23,24)25/h9,11,13-15,18-21,26-27H,5-8,10,12H2,1-4H3/b16-9+,17-11+
InChIKeyHNMDUOJHVYMZDI-BTMZFSHUSA-N
XLogP5.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol with MolForge

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Related Compounds

Sobrerol
CID 91463
trans-Sobrerol
CID 854498
Cembra-2,7,11-triene-4,6-diol
CID 11109567
(1S,2E,4R,6R,7E,11E)-2,7,11-Cembratriene-4,6-Diol
CID 10946717
Sobrepin
CID 36089
(1S-trans)-5-Hydroxy-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol
CID 854499
Epimukulol
CID 13255923
5-Isopropyl-2-methylcyclohex-2-ene-1,4-diol
CID 13919076
(1S,2E,4S,6R,7E,11E)-2,7,11-cembratriene-4,6-diol
CID 6438508
(+)-beta-Cembratrienediol
CID 6440192
(1R,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
CID 854497
cis-5-Hydroxy-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol
CID 854500

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol?
The IUPAC name of 5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol (CID 122493501) is 5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol.
What is the SMILES notation for 5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol?
The canonical SMILES for 5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol is C/C(=C\CC1C(O)C=CC(O)C1C(F)(F)F)CC/C=C(\C)CCCC(C)C.
What is the InChIKey of 5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol?
The InChIKey is HNMDUOJHVYMZDI-BTMZFSHUSA-N. The full InChI is InChI=1S/C22H35F3O2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-19(26)13-14-20(27)21(18)22(23,24)25/h9,11,13-15,18-21,26-27H,5-8,10,12H2,1-4H3/b16-9+,17-11+.
What are the key properties of 5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol?
5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol has a molecular weight of 388.51 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-ene-1,4-diol is sourced from PubChem (CID 122493501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).