4-(3,5-dimethylphenyl)but-3-yn-1-ol

C12H14O — CID 60918613

IUPAC4-(3,5-dimethylphenyl)but-3-yn-1-ol
SMILESCc1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C12H14O/c1-10-7-11(2)9-12(8-10)5-3-4-6-13/h7-9,13H,4,6H2,1-2H3
InChIKeyBKOIRRWVIRLCNB-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.04
Rot. Bonds1

About 4-(3,5-dimethylphenyl)but-3-yn-1-ol

4-(3,5-dimethylphenyl)but-3-yn-1-ol (PubChem CID 60918613) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)but-3-yn-1-ol
PubChem CID60918613
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name4-(3,5-dimethylphenyl)but-3-yn-1-ol
SMILESCc1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C12H14O/c1-10-7-11(2)9-12(8-10)5-3-4-6-13/h7-9,13H,4,6H2,1-2H3
InChIKeyBKOIRRWVIRLCNB-UHFFFAOYSA-N
XLogP2.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.04
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-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
CID 107578948
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
CID 115999769
4-(4-methoxy-3,5-dimethylphenyl)but-3-yn-1-ol
CID 83057077
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
CID 115999751
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-piperidin-1-ylmethanone
CID 115999809
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
CID 107579194
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107578080
N-[2-(ethylamino)-2-oxoethyl]-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999888
3-(4-chlorobut-1-ynyl)-5-methylphenol
CID 170467413
3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide
CID 115999900
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 115999883

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(3,5-dimethylphenyl)but-3-yn-1-ol (CID 60918613) is 4-(3,5-dimethylphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(3,5-dimethylphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(3,5-dimethylphenyl)but-3-yn-1-ol is Cc1cc(C)cc(C#CCCO)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)but-3-yn-1-ol?
The InChIKey is BKOIRRWVIRLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-10-7-11(2)9-12(8-10)5-3-4-6-13/h7-9,13H,4,6H2,1-2H3.
What are the key properties of 4-(3,5-dimethylphenyl)but-3-yn-1-ol?
4-(3,5-dimethylphenyl)but-3-yn-1-ol has a molecular weight of 174.24 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)but-3-yn-1-ol is sourced from PubChem (CID 60918613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).