1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol

C14H17BrO — CID 114329886

IUPAC1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H17BrO/c1-4-5-6-7-13(16)12-8-10(2)14(15)11(3)9-12/h8-9,13,16H,6-7H2,1-3H3
InChIKeySCDFYHNEMLPUSV-UHFFFAOYSA-N
MW281.19 g/mol
LogP3.90
Rot. Bonds3

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

1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol (PubChem CID 114329886) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol
PubChem CID114329886
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H17BrO/c1-4-5-6-7-13(16)12-8-10(2)14(15)11(3)9-12/h8-9,13,16H,6-7H2,1-3H3
InChIKeySCDFYHNEMLPUSV-UHFFFAOYSA-N
XLogP3.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 53.90
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-(5-bromothiophen-3-yl)hex-4-yn-1-ol
CID 105126513
1-(2,4-dibromophenyl)hex-4-yn-1-ol
CID 107947793
1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol
CID 104809376
1-(5-bromo-2-fluorophenyl)hex-4-yn-1-ol
CID 104809446
1-(2,6-dimethylphenyl)hex-4-yn-1-ol
CID 104809723
1-(4-bromo-2,6-difluorophenyl)hex-4-yn-1-ol
CID 115833622
1-(4-bromo-3-methylphenyl)hex-4-ynylhydrazine
CID 105334894
1-(4-methylthiophen-3-yl)hex-4-yn-1-ol
CID 104804116
1-(2-bromo-3-fluorophenyl)hex-4-yn-1-ol
CID 115833631
1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol
CID 104809657
1-(3-methylthiophen-2-yl)hex-4-yn-1-ol
CID 104809425
1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol
CID 114329962

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol (CID 114329886) is 1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol is CC#CCCC(O)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol?
The InChIKey is SCDFYHNEMLPUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO/c1-4-5-6-7-13(16)12-8-10(2)14(15)11(3)9-12/h8-9,13,16H,6-7H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol?
1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol has a molecular weight of 281.19 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)hex-4-yn-1-ol is sourced from PubChem (CID 114329886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).