(2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol

C15H20O — CID 10867697

IUPAC(2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol
SMILESCC#CC[C@]1(O)C2(C)C=CC(C=C2)C1(C)C
InChIInChI=1S/C15H20O/c1-5-6-9-15(16)13(2,3)12-7-10-14(15,4)11-8-12/h7-8,10-12,16H,9H2,1-4H3/t12?,14?,15-/m1/s1
InChIKeyPBFAZQKHBZMUHG-PESDSKBTSA-N
MW216.32 g/mol
LogP2.92
Rot. Bonds1

About (2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol

(2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol (PubChem CID 10867697) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol.

Molecular Properties

Compound Name(2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol
PubChem CID10867697
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol
SMILESCC#CC[C@]1(O)C2(C)C=CC(C=C2)C1(C)C
InChIInChI=1S/C15H20O/c1-5-6-9-15(16)13(2,3)12-7-10-14(15,4)11-8-12/h7-8,10-12,16H,9H2,1-4H3/t12?,14?,15-/m1/s1
InChIKeyPBFAZQKHBZMUHG-PESDSKBTSA-N
XLogP2.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.92
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 (2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol?
The IUPAC name of (2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol (CID 10867697) is (2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol.
What is the SMILES notation for (2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol?
The canonical SMILES for (2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol is CC#CC[C@]1(O)C2(C)C=CC(C=C2)C1(C)C.
What is the InChIKey of (2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol?
The InChIKey is PBFAZQKHBZMUHG-PESDSKBTSA-N. The full InChI is InChI=1S/C15H20O/c1-5-6-9-15(16)13(2,3)12-7-10-14(15,4)11-8-12/h7-8,10-12,16H,9H2,1-4H3/t12?,14?,15-/m1/s1.
What are the key properties of (2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol?
(2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol has a molecular weight of 216.32 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-but-2-ynyl-1,3,3-trimethylbicyclo[2.2.2]octa-5,7-dien-2-ol is sourced from PubChem (CID 10867697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).