2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol

C17H23FO2 — CID 123988848

IUPAC2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol
SMILESCC1=CC(c2c(O)cc(F)cc2O)C(C(C)(C)C)CC1
InChIInChI=1S/C17H23FO2/c1-10-5-6-13(17(2,3)4)12(7-10)16-14(19)8-11(18)9-15(16)20/h7-9,12-13,19-20H,5-6H2,1-4H3
InChIKeyBMWFMNSWXSOVAO-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.72
Rot. Bonds1

About 2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol

2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol (PubChem CID 123988848) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol.

Molecular Properties

Compound Name2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol
PubChem CID123988848
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol
SMILESCC1=CC(c2c(O)cc(F)cc2O)C(C(C)(C)C)CC1
InChIInChI=1S/C17H23FO2/c1-10-5-6-13(17(2,3)4)12(7-10)16-14(19)8-11(18)9-15(16)20/h7-9,12-13,19-20H,5-6H2,1-4H3
InChIKeyBMWFMNSWXSOVAO-UHFFFAOYSA-N
XLogP4.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol?
The IUPAC name of 2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol (CID 123988848) is 2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol.
What is the SMILES notation for 2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol?
The canonical SMILES for 2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol is CC1=CC(c2c(O)cc(F)cc2O)C(C(C)(C)C)CC1.
What is the InChIKey of 2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol?
The InChIKey is BMWFMNSWXSOVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2/c1-10-5-6-13(17(2,3)4)12(7-10)16-14(19)8-11(18)9-15(16)20/h7-9,12-13,19-20H,5-6H2,1-4H3.
What are the key properties of 2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol?
2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol has a molecular weight of 278.37 g/mol, XLogP of 4.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-5-fluorobenzene-1,3-diol is sourced from PubChem (CID 123988848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).