3-hex-5-yn-3-ylphenol

C12H14O — CID 83930314

IUPAC3-hex-5-yn-3-ylphenol
SMILESC#CCC(CC)c1cccc(O)c1
InChIInChI=1S/C12H14O/c1-3-6-10(4-2)11-7-5-8-12(13)9-11/h1,5,7-10,13H,4,6H2,2H3
InChIKeyRASRCWFCUTYBAQ-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.91
Rot. Bonds3

About 3-hex-5-yn-3-ylphenol

3-hex-5-yn-3-ylphenol (PubChem CID 83930314) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-hex-5-yn-3-ylphenol.

Molecular Properties

Compound Name3-hex-5-yn-3-ylphenol
PubChem CID83930314
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name3-hex-5-yn-3-ylphenol
SMILESC#CCC(CC)c1cccc(O)c1
InChIInChI=1S/C12H14O/c1-3-6-10(4-2)11-7-5-8-12(13)9-11/h1,5,7-10,13H,4,6H2,2H3
InChIKeyRASRCWFCUTYBAQ-UHFFFAOYSA-N
XLogP2.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.91
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

4-hex-5-yn-3-yl-1,2-dimethylbenzene
CID 83927933
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
6-(3-hydroxyphenyl)octan-3-one
CID 83930268
4-hex-5-yn-3-yl-3,5-dimethylphenol
CID 83923484
3-(3-hydroxyphenyl)butanenitrile
CID 77440133
3-[(1S)-1-aminopropyl]phenol;hydrochloride
CID 138989201
1,3-dichloro-2-hex-5-yn-3-ylbenzene
CID 83924954
3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile
CID 62647469
3-octan-4-ylphenol
CID 54137408
1-bromo-3-hept-1-yn-4-ylbenzene
CID 83924032
4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene
CID 83938505
3-(3-chlorophenyl)pentanenitrile
CID 83685399

Frequently Asked Questions

What is the IUPAC name of 3-hex-5-yn-3-ylphenol?
The IUPAC name of 3-hex-5-yn-3-ylphenol (CID 83930314) is 3-hex-5-yn-3-ylphenol.
What is the SMILES notation for 3-hex-5-yn-3-ylphenol?
The canonical SMILES for 3-hex-5-yn-3-ylphenol is C#CCC(CC)c1cccc(O)c1.
What is the InChIKey of 3-hex-5-yn-3-ylphenol?
The InChIKey is RASRCWFCUTYBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-6-10(4-2)11-7-5-8-12(13)9-11/h1,5,7-10,13H,4,6H2,2H3.
What are the key properties of 3-hex-5-yn-3-ylphenol?
3-hex-5-yn-3-ylphenol has a molecular weight of 174.24 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-5-yn-3-ylphenol is sourced from PubChem (CID 83930314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).