3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol

C16H20O2 — CID 158116279

IUPAC3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol
SMILESC#CC(C)(O)CC.C#CC(C)(O)c1ccccc1
InChIInChI=1S/C10H10O.C6H10O/c1-3-10(2,11)9-7-5-4-6-8-9;1-4-6(3,7)5-2/h1,4-8,11H,2H3;1,7H,5H2,2-3H3
InChIKeyFRASPBZWHRWJOJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.31
Rot. Bonds2

About 3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol

3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol (PubChem CID 158116279) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol
PubChem CID158116279
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol
SMILESC#CC(C)(O)CC.C#CC(C)(O)c1ccccc1
InChIInChI=1S/C10H10O.C6H10O/c1-3-10(2,11)9-7-5-4-6-8-9;1-4-6(3,7)5-2/h1,4-8,11H,2H3;1,7H,5H2,2-3H3
InChIKeyFRASPBZWHRWJOJ-UHFFFAOYSA-N
XLogP2.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-methylpent-1-yn-3-yl]benzene
CID 11708103
(2R)-2-(4-methylphenyl)but-3-yn-2-ol
CID 51720513
(2S)-1-bromo-2-phenylbutan-2-ol
CID 101213758
2-(3-chlorophenyl)but-3-yn-2-ol
CID 64915364
bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
1-amino-3-phenylpentan-3-ol
CID 79006155
3-[3-(3-hydroxypentan-3-yl)phenyl]pentan-3-ol
CID 44630004
5-methylidene-3-phenylhept-6-en-3-ol
CID 90476881
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
4-hydroxy-1,1,1,4-tetraphenylhexan-2-one
CID 13396368
(3S)-1,3-diphenylpent-1-yn-3-ol
CID 95185650
1-(dimethylamino)-2-phenylbut-3-yn-2-ol
CID 10442495

Frequently Asked Questions

What is the IUPAC name of 3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol?
The IUPAC name of 3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol (CID 158116279) is 3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol.
What is the SMILES notation for 3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol?
The canonical SMILES for 3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol is C#CC(C)(O)CC.C#CC(C)(O)c1ccccc1.
What is the InChIKey of 3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol?
The InChIKey is FRASPBZWHRWJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.C6H10O/c1-3-10(2,11)9-7-5-4-6-8-9;1-4-6(3,7)5-2/h1,4-8,11H,2H3;1,7H,5H2,2-3H3.
What are the key properties of 3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol?
3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol has a molecular weight of 244.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol is sourced from PubChem (CID 158116279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).