3-but-1-ynyl-2-methylphenol

C11H12O — CID 67543871

IUPAC3-but-1-ynyl-2-methylphenol
SMILESCCC#Cc1cccc(O)c1C
InChIInChI=1S/C11H12O/c1-3-4-6-10-7-5-8-11(12)9(10)2/h5,7-8,12H,3H2,1-2H3
InChIKeyHVWKAMWXDIZWIE-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.46
Rot. Bonds

About 3-but-1-ynyl-2-methylphenol

3-but-1-ynyl-2-methylphenol (PubChem CID 67543871) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-but-1-ynyl-2-methylphenol.

Molecular Properties

Compound Name3-but-1-ynyl-2-methylphenol
PubChem CID67543871
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name3-but-1-ynyl-2-methylphenol
SMILESCCC#Cc1cccc(O)c1C
InChIInChI=1S/C11H12O/c1-3-4-6-10-7-5-8-11(12)9(10)2/h5,7-8,12H,3H2,1-2H3
InChIKeyHVWKAMWXDIZWIE-UHFFFAOYSA-N
XLogP2.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.46
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

(3-but-1-ynyl-2-methylphenyl)methanamine
CID 89100062
2-but-1-ynyl-N,6-dimethylaniline
CID 141235569
2-methylbenzene-1,3-diol
CID 139200813
1-but-1-ynyl-2,4-dimethylbenzene
CID 145401226
1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene
CID 91031611
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
2-but-1-ynyl-5-methylaniline
CID 145401242
4-(2,3-dimethylphenyl)but-3-ynamide
CID 170472579
4-(3-amino-2-methylphenyl)but-3-ynamide
CID 170472767
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene
CID 170467352
(2S)-2-(2-but-1-ynylphenoxy)propan-1-ol
CID 70660537

Frequently Asked Questions

What is the IUPAC name of 3-but-1-ynyl-2-methylphenol?
The IUPAC name of 3-but-1-ynyl-2-methylphenol (CID 67543871) is 3-but-1-ynyl-2-methylphenol.
What is the SMILES notation for 3-but-1-ynyl-2-methylphenol?
The canonical SMILES for 3-but-1-ynyl-2-methylphenol is CCC#Cc1cccc(O)c1C.
What is the InChIKey of 3-but-1-ynyl-2-methylphenol?
The InChIKey is HVWKAMWXDIZWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-3-4-6-10-7-5-8-11(12)9(10)2/h5,7-8,12H,3H2,1-2H3.
What are the key properties of 3-but-1-ynyl-2-methylphenol?
3-but-1-ynyl-2-methylphenol has a molecular weight of 160.22 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-ynyl-2-methylphenol is sourced from PubChem (CID 67543871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).