5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol

C13H18O — CID 98153361

IUPAC5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol
SMILESCC(C)(O)C#CC[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H18O/c1-13(2,14)7-3-4-11-8-10-5-6-12(11)9-10/h5-6,10-12,14H,4,8-9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyVIDVELXKOPAIMM-WOPDTQHZSA-N
MW190.29 g/mol
LogP2.36
Rot. Bonds1

About 5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol

5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol (PubChem CID 98153361) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol.

Molecular Properties

Compound Name5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol
PubChem CID98153361
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol
SMILESCC(C)(O)C#CC[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H18O/c1-13(2,14)7-3-4-11-8-10-5-6-12(11)9-10/h5-6,10-12,14H,4,8-9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyVIDVELXKOPAIMM-WOPDTQHZSA-N
XLogP2.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.36
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 5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol?
The IUPAC name of 5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol (CID 98153361) is 5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol.
What is the SMILES notation for 5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol?
The canonical SMILES for 5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol is CC(C)(O)C#CC[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol?
The InChIKey is VIDVELXKOPAIMM-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H18O/c1-13(2,14)7-3-4-11-8-10-5-6-12(11)9-10/h5-6,10-12,14H,4,8-9H2,1-2H3/t10-,11+,12+/m1/s1.
What are the key properties of 5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol?
5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol has a molecular weight of 190.29 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol is sourced from PubChem (CID 98153361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).