4-hex-5-yn-3-yl-3,5-dimethylphenol

C14H18O — CID 83923484

IUPAC4-hex-5-yn-3-yl-3,5-dimethylphenol
SMILESC#CCC(CC)c1c(C)cc(O)cc1C
InChIInChI=1S/C14H18O/c1-5-7-12(6-2)14-10(3)8-13(15)9-11(14)4/h1,8-9,12,15H,6-7H2,2-4H3
InChIKeyJTHCSYBFQWQZOG-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.53
Rot. Bonds3

About 4-hex-5-yn-3-yl-3,5-dimethylphenol

4-hex-5-yn-3-yl-3,5-dimethylphenol (PubChem CID 83923484) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-hex-5-yn-3-yl-3,5-dimethylphenol.

Molecular Properties

Compound Name4-hex-5-yn-3-yl-3,5-dimethylphenol
PubChem CID83923484
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name4-hex-5-yn-3-yl-3,5-dimethylphenol
SMILESC#CCC(CC)c1c(C)cc(O)cc1C
InChIInChI=1S/C14H18O/c1-5-7-12(6-2)14-10(3)8-13(15)9-11(14)4/h1,8-9,12,15H,6-7H2,2-4H3
InChIKeyJTHCSYBFQWQZOG-UHFFFAOYSA-N
XLogP3.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.53
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-hept-1-yn-4-yl-3-methylphenol
CID 83923362
3-hex-5-yn-3-ylphenol
CID 83930314
4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol
CID 83923505
4-hex-5-yn-3-yl-1,2-dimethylbenzene
CID 83927933
1,3-dichloro-2-hex-5-yn-3-ylbenzene
CID 83924954
2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene
CID 83938031
1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene
CID 83940871
4-butan-2-yl-3-chloro-5-methylphenol;ethane
CID 169182138
2-[2-(4-hydroxy-2,6-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid
CID 83923523
(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile
CID 131224612
2-hex-5-yn-3-yl-5-methylthiophene
CID 83929307
methyl 2-[2-(4-hydroxy-2,6-dimethylphenyl)butyl]cyclopropane-1-carboxylate
CID 83923519

Frequently Asked Questions

What is the IUPAC name of 4-hex-5-yn-3-yl-3,5-dimethylphenol?
The IUPAC name of 4-hex-5-yn-3-yl-3,5-dimethylphenol (CID 83923484) is 4-hex-5-yn-3-yl-3,5-dimethylphenol.
What is the SMILES notation for 4-hex-5-yn-3-yl-3,5-dimethylphenol?
The canonical SMILES for 4-hex-5-yn-3-yl-3,5-dimethylphenol is C#CCC(CC)c1c(C)cc(O)cc1C.
What is the InChIKey of 4-hex-5-yn-3-yl-3,5-dimethylphenol?
The InChIKey is JTHCSYBFQWQZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-5-7-12(6-2)14-10(3)8-13(15)9-11(14)4/h1,8-9,12,15H,6-7H2,2-4H3.
What are the key properties of 4-hex-5-yn-3-yl-3,5-dimethylphenol?
4-hex-5-yn-3-yl-3,5-dimethylphenol has a molecular weight of 202.30 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-yn-3-yl-3,5-dimethylphenol is sourced from PubChem (CID 83923484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).