carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol

C14H16O3 — CID 158504494

IUPACcarbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol
SMILESCCc1ccc(C#CC(C)(C)O)cc1.O=C=O
InChIInChI=1S/C13H16O.CO2/c1-4-11-5-7-12(8-6-11)9-10-13(2,3)14;2-1-3/h5-8,14H,4H2,1-3H3;
InChIKeyHKHORJPQKJXJEK-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.79
Rot. Bonds1

About carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol

carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol (PubChem CID 158504494) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Namecarbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol
PubChem CID158504494
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namecarbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol
SMILESCCc1ccc(C#CC(C)(C)O)cc1.O=C=O
InChIInChI=1S/C13H16O.CO2/c1-4-11-5-7-12(8-6-11)9-10-13(2,3)14;2-1-3/h5-8,14H,4H2,1-3H3;
InChIKeyHKHORJPQKJXJEK-UHFFFAOYSA-N
XLogP1.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol?
The IUPAC name of carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol (CID 158504494) is carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol is CCc1ccc(C#CC(C)(C)O)cc1.O=C=O.
What is the InChIKey of carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol?
The InChIKey is HKHORJPQKJXJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O.CO2/c1-4-11-5-7-12(8-6-11)9-10-13(2,3)14;2-1-3/h5-8,14H,4H2,1-3H3;.
What are the key properties of carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol?
carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol has a molecular weight of 232.28 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 158504494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).