5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol

C16H22O2 — CID 46703000

IUPAC5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol
SMILESCC(C)(C)c1cc(O)c(O)c(C2C=CCCC2)c1
InChIInChI=1S/C16H22O2/c1-16(2,3)12-9-13(15(18)14(17)10-12)11-7-5-4-6-8-11/h5,7,9-11,17-18H,4,6,8H2,1-3H3
InChIKeyVMEQHTSTDNFEMS-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.22
Rot. Bonds1

About 5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol

5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol (PubChem CID 46703000) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol.

Molecular Properties

Compound Name5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol
PubChem CID46703000
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol
SMILESCC(C)(C)c1cc(O)c(O)c(C2C=CCCC2)c1
InChIInChI=1S/C16H22O2/c1-16(2,3)12-9-13(15(18)14(17)10-12)11-7-5-4-6-8-11/h5,7,9-11,17-18H,4,6,8H2,1-3H3
InChIKeyVMEQHTSTDNFEMS-UHFFFAOYSA-N
XLogP4.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol?
The IUPAC name of 5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol (CID 46703000) is 5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol.
What is the SMILES notation for 5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol?
The canonical SMILES for 5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol is CC(C)(C)c1cc(O)c(O)c(C2C=CCCC2)c1.
What is the InChIKey of 5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol?
The InChIKey is VMEQHTSTDNFEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2,3)12-9-13(15(18)14(17)10-12)11-7-5-4-6-8-11/h5,7,9-11,17-18H,4,6,8H2,1-3H3.
What are the key properties of 5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol?
5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol has a molecular weight of 246.35 g/mol, XLogP of 4.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol is sourced from PubChem (CID 46703000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).