trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol

C18H22O — CID 101359424

IUPACtrans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol
SMILESC=C(C)C[C@@]1(C#Cc2ccccc2)CCCC[C@@H]1O
InChIInChI=1S/C18H22O/c1-15(2)14-18(12-7-6-10-17(18)19)13-11-16-8-4-3-5-9-16/h3-5,8-9,17,19H,1,6-7,10,12,14H2,2H3/t17-,18-/m0/s1
InChIKeyZKJIWWAVRTVHQG-ROUUACIJSA-N
MW254.37 g/mol
LogP3.93
Rot. Bonds2

About trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol

trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol (PubChem CID 101359424) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol
PubChem CID101359424
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Nametrans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol
SMILESC=C(C)C[C@@]1(C#Cc2ccccc2)CCCC[C@@H]1O
InChIInChI=1S/C18H22O/c1-15(2)14-18(12-7-6-10-17(18)19)13-11-16-8-4-3-5-9-16/h3-5,8-9,17,19H,1,6-7,10,12,14H2,2H3/t17-,18-/m0/s1
InChIKeyZKJIWWAVRTVHQG-ROUUACIJSA-N
XLogP3.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol (CID 101359424) is trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol is C=C(C)C[C@@]1(C#Cc2ccccc2)CCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol?
The InChIKey is ZKJIWWAVRTVHQG-ROUUACIJSA-N. The full InChI is InChI=1S/C18H22O/c1-15(2)14-18(12-7-6-10-17(18)19)13-11-16-8-4-3-5-9-16/h3-5,8-9,17,19H,1,6-7,10,12,14H2,2H3/t17-,18-/m0/s1.
What are the key properties of trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol?
trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol has a molecular weight of 254.37 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol is sourced from PubChem (CID 101359424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).