4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol

C11H16O2 — CID 12822940

IUPAC4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol
SMILESCC(O)C#CC1=CCOC(C)(C)C1
InChIInChI=1S/C11H16O2/c1-9(12)4-5-10-6-7-13-11(2,3)8-10/h6,9,12H,7-8H2,1-3H3
InChIKeyXTSJFQNOWGUFDS-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.50
Rot. Bonds

About 4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol

4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol (PubChem CID 12822940) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol
PubChem CID12822940
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol
SMILESCC(O)C#CC1=CCOC(C)(C)C1
InChIInChI=1S/C11H16O2/c1-9(12)4-5-10-6-7-13-11(2,3)8-10/h6,9,12H,7-8H2,1-3H3
InChIKeyXTSJFQNOWGUFDS-UHFFFAOYSA-N
XLogP1.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol?
The IUPAC name of 4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol (CID 12822940) is 4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol?
The canonical SMILES for 4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol is CC(O)C#CC1=CCOC(C)(C)C1.
What is the InChIKey of 4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol?
The InChIKey is XTSJFQNOWGUFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(12)4-5-10-6-7-13-11(2,3)8-10/h6,9,12H,7-8H2,1-3H3.
What are the key properties of 4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol?
4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol has a molecular weight of 180.25 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-2,5-dihydropyran-4-yl)but-3-yn-2-ol is sourced from PubChem (CID 12822940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).