4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol

C16H22O2 — CID 83135257

IUPAC4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol
SMILESCCC(C)COc1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C16H22O2/c1-4-13(2)12-18-16-9-8-15(14(3)11-16)7-5-6-10-17/h8-9,11,13,17H,4,6,10,12H2,1-3H3
InChIKeyCWNRVJLJSKAHQQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.15
Rot. Bonds5

About 4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol

4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol (PubChem CID 83135257) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol
PubChem CID83135257
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol
SMILESCCC(C)COc1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C16H22O2/c1-4-13(2)12-18-16-9-8-15(14(3)11-16)7-5-6-10-17/h8-9,11,13,17H,4,6,10,12H2,1-3H3
InChIKeyCWNRVJLJSKAHQQ-UHFFFAOYSA-N
XLogP3.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-ethylhexoxy)-2-methylphenyl]but-3-yn-1-ol
CID 83137393
4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol
CID 83135333
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-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol
CID 83137384
3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol
CID 83134235
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
CID 83141077
4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 65203248
4-(4-cyclohexyloxy-2-methylphenyl)but-3-yn-1-ol
CID 83134165
2-chloro-4-(2-methylbutoxy)benzonitrile
CID 102674615
4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754544

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol (CID 83135257) is 4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol is CCC(C)COc1ccc(C#CCCO)c(C)c1.
What is the InChIKey of 4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol?
The InChIKey is CWNRVJLJSKAHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-13(2)12-18-16-9-8-15(14(3)11-16)7-5-6-10-17/h8-9,11,13,17H,4,6,10,12H2,1-3H3.
What are the key properties of 4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol?
4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol has a molecular weight of 246.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 83135257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).