4-(2,4-dimethylphenyl)but-3-yn-1-ol

C12H14O — CID 60801281

IUPAC4-(2,4-dimethylphenyl)but-3-yn-1-ol
SMILESCc1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C12H14O/c1-10-6-7-12(11(2)9-10)5-3-4-8-13/h6-7,9,13H,4,8H2,1-2H3
InChIKeyYMWHFEDUIXZXOA-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.04
Rot. Bonds1

About 4-(2,4-dimethylphenyl)but-3-yn-1-ol

4-(2,4-dimethylphenyl)but-3-yn-1-ol (PubChem CID 60801281) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)but-3-yn-1-ol
PubChem CID60801281
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name4-(2,4-dimethylphenyl)but-3-yn-1-ol
SMILESCc1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C12H14O/c1-10-6-7-12(11(2)9-10)5-3-4-8-13/h6-7,9,13H,4,8H2,1-2H3
InChIKeyYMWHFEDUIXZXOA-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

1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
1-but-1-ynyl-2,4-dimethylbenzene
CID 145401226
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione
CID 54922840
N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide
CID 113396880
4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol
CID 83137384
4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol
CID 83135333
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide
CID 55025099
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione
CID 60813007
4-[4-(2-ethoxyethoxy)-2-methylphenyl]but-3-yn-1-ol
CID 83134632
4-(2-methyl-4-phenylmethoxyphenyl)but-3-yn-1-ol
CID 83134790
4-[2-(2-fluoroethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 80694141

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(2,4-dimethylphenyl)but-3-yn-1-ol (CID 60801281) is 4-(2,4-dimethylphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(2,4-dimethylphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(2,4-dimethylphenyl)but-3-yn-1-ol is Cc1ccc(C#CCCO)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)but-3-yn-1-ol?
The InChIKey is YMWHFEDUIXZXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-10-6-7-12(11(2)9-10)5-3-4-8-13/h6-7,9,13H,4,8H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)but-3-yn-1-ol?
4-(2,4-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-(2,4-dimethylphenyl)but-3-yn-1-ol is sourced from PubChem (CID 60801281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).