1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol

C16H21F3O3 — CID 118646371

IUPAC1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol
SMILESCC1=C(C(F)(F)F)C(O)CC(C)(C)C1(O)C#C/C(C)=C\CO
InChIInChI=1S/C16H21F3O3/c1-10(6-8-20)5-7-15(22)11(2)13(16(17,18)19)12(21)9-14(15,3)4/h6,12,20-22H,8-9H2,1-4H3/b10-6-
InChIKeyNNZJRJPICSTMIE-POHAHGRESA-N
MW318.34 g/mol
LogP2.33
Rot. Bonds1

About 1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol

1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol (PubChem CID 118646371) has the molecular formula C16H21F3O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol
PubChem CID118646371
Molecular FormulaC16H21F3O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol
SMILESCC1=C(C(F)(F)F)C(O)CC(C)(C)C1(O)C#C/C(C)=C\CO
InChIInChI=1S/C16H21F3O3/c1-10(6-8-20)5-7-15(22)11(2)13(16(17,18)19)12(21)9-14(15,3)4/h6,12,20-22H,8-9H2,1-4H3/b10-6-
InChIKeyNNZJRJPICSTMIE-POHAHGRESA-N
XLogP2.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
The IUPAC name of 1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol (CID 118646371) is 1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol.
What is the SMILES notation for 1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
The canonical SMILES for 1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol is CC1=C(C(F)(F)F)C(O)CC(C)(C)C1(O)C#C/C(C)=C\CO.
What is the InChIKey of 1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
The InChIKey is NNZJRJPICSTMIE-POHAHGRESA-N. The full InChI is InChI=1S/C16H21F3O3/c1-10(6-8-20)5-7-15(22)11(2)13(16(17,18)19)12(21)9-14(15,3)4/h6,12,20-22H,8-9H2,1-4H3/b10-6-.
What are the key properties of 1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol has a molecular weight of 318.34 g/mol, XLogP of 2.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol is sourced from PubChem (CID 118646371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).