4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol

C17H16O2 — CID 170792835

IUPAC4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol
SMILESCc1cc(-c2ccc(C#CCCO)cc2)ccc1O
InChIInChI=1S/C17H16O2/c1-13-12-16(9-10-17(13)19)15-7-5-14(6-8-15)4-2-3-11-18/h5-10,12,18-19H,3,11H2,1H3
InChIKeyVGEOGLKZJSDFAD-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.10
Rot. Bonds2

About 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol

4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol (PubChem CID 170792835) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol.

Molecular Properties

Compound Name4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol
PubChem CID170792835
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol
SMILESCc1cc(-c2ccc(C#CCCO)cc2)ccc1O
InChIInChI=1S/C17H16O2/c1-13-12-16(9-10-17(13)19)15-7-5-14(6-8-15)4-2-3-11-18/h5-10,12,18-19H,3,11H2,1H3
InChIKeyVGEOGLKZJSDFAD-UHFFFAOYSA-N
XLogP3.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.10
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

4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol
CID 170792834
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503
2-methyl-4-(4-phenylphenyl)phenol
CID 83131251
2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol
CID 155684013
5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile
CID 130536539
2-[2-[4-(4-hydroxybut-1-ynyl)phenyl]imidazol-1-yl]-5-methylphenol
CID 56703306
2-(hydroxymethyl)-5-(4-hydroxy-3-methylphenyl)phenol
CID 130219641
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
CID 63214458
[4-(4-hydroxybut-1-ynyl)phenyl]boronic acid
CID 22631113
2-methyl-4-(2-phenylethynyl)phenol
CID 59263622

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol?
The IUPAC name of 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol (CID 170792835) is 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol.
What is the SMILES notation for 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol?
The canonical SMILES for 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol is Cc1cc(-c2ccc(C#CCCO)cc2)ccc1O.
What is the InChIKey of 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol?
The InChIKey is VGEOGLKZJSDFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-13-12-16(9-10-17(13)19)15-7-5-14(6-8-15)4-2-3-11-18/h5-10,12,18-19H,3,11H2,1H3.
What are the key properties of 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol?
4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol has a molecular weight of 252.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol is sourced from PubChem (CID 170792835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).