3-(2-tert-butylphenyl)prop-2-yn-1-ol

C13H16O — CID 58989890

IUPAC3-(2-tert-butylphenyl)prop-2-yn-1-ol
SMILESCC(C)(C)c1ccccc1C#CCO
InChIInChI=1S/C13H16O/c1-13(2,3)12-9-5-4-7-11(12)8-6-10-14/h4-5,7,9,14H,10H2,1-3H3
InChIKeyHPUICDWJKDHNRW-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.33
Rot. Bonds

About 3-(2-tert-butylphenyl)prop-2-yn-1-ol

3-(2-tert-butylphenyl)prop-2-yn-1-ol (PubChem CID 58989890) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-(2-tert-butylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(2-tert-butylphenyl)prop-2-yn-1-ol
PubChem CID58989890
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name3-(2-tert-butylphenyl)prop-2-yn-1-ol
SMILESCC(C)(C)c1ccccc1C#CCO
InChIInChI=1S/C13H16O/c1-13(2,3)12-9-5-4-7-11(12)8-6-10-14/h4-5,7,9,14H,10H2,1-3H3
InChIKeyHPUICDWJKDHNRW-UHFFFAOYSA-N
XLogP2.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
3-(2-methylphenyl)prop-2-yn-1-ol
CID 45156701
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803097
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232619
2-[2-(2-phenylethynyl)phenyl]propan-2-ol
CID 168864374
N-(2,2-dimethylpropyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61168671
3-[2-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63966881
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
2-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83023747
3-(4-aminonaphthalen-1-yl)prop-2-yn-1-ol
CID 169485581
2-chloro-6-(3-hydroxyprop-1-ynyl)phenol
CID 89093985
N-[2-(3-hydroxyprop-1-ynyl)phenyl]butanamide
CID 60800145

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(2-tert-butylphenyl)prop-2-yn-1-ol (CID 58989890) is 3-(2-tert-butylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(2-tert-butylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(2-tert-butylphenyl)prop-2-yn-1-ol is CC(C)(C)c1ccccc1C#CCO.
What is the InChIKey of 3-(2-tert-butylphenyl)prop-2-yn-1-ol?
The InChIKey is HPUICDWJKDHNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-13(2,3)12-9-5-4-7-11(12)8-6-10-14/h4-5,7,9,14H,10H2,1-3H3.
What are the key properties of 3-(2-tert-butylphenyl)prop-2-yn-1-ol?
3-(2-tert-butylphenyl)prop-2-yn-1-ol has a molecular weight of 188.27 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 58989890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).