5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol

C18H22O — CID 588961

IUPAC5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1C2CC(CC2(O)C#Cc2ccccc2)C1(C)C
InChIInChI=1S/C18H22O/c1-13-16-11-15(17(13,2)3)12-18(16,19)10-9-14-7-5-4-6-8-14/h4-8,13,15-16,19H,11-12H2,1-3H3
InChIKeyIALXVCOWTNLGMF-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.47
Rot. Bonds

About 5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol

5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 588961) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID588961
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1C2CC(CC2(O)C#Cc2ccccc2)C1(C)C
InChIInChI=1S/C18H22O/c1-13-16-11-15(17(13,2)3)12-18(16,19)10-9-14-7-5-4-6-8-14/h4-8,13,15-16,19H,11-12H2,1-3H3
InChIKeyIALXVCOWTNLGMF-UHFFFAOYSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol (CID 588961) is 5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol is CC1C2CC(CC2(O)C#Cc2ccccc2)C1(C)C.
What is the InChIKey of 5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is IALXVCOWTNLGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-13-16-11-15(17(13,2)3)12-18(16,19)10-9-14-7-5-4-6-8-14/h4-8,13,15-16,19H,11-12H2,1-3H3.
What are the key properties of 5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol?
5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 254.37 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 588961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).