4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol

C17H24O2 — CID 83135333

IUPAC4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol
SMILESCCCCCCOc1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C17H24O2/c1-3-4-5-8-13-19-17-11-10-16(15(2)14-17)9-6-7-12-18/h10-11,14,18H,3-5,7-8,12-13H2,1-2H3
InChIKeyKFMYHXWDWIVQAU-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.69
Rot. Bonds7

About 4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol

4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol (PubChem CID 83135333) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol
PubChem CID83135333
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol
SMILESCCCCCCOc1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C17H24O2/c1-3-4-5-8-13-19-17-11-10-16(15(2)14-17)9-6-7-12-18/h10-11,14,18H,3-5,7-8,12-13H2,1-2H3
InChIKeyKFMYHXWDWIVQAU-UHFFFAOYSA-N
XLogP3.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hexoxy-2-methylphenyl)prop-2-yn-1-ol
CID 83135099
4-[4-(2-ethoxyethoxy)-2-methylphenyl]but-3-yn-1-ol
CID 83134632
3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine
CID 83134647
1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene
CID 83135338
1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
CID 83134397
4-[4-(2-ethylhexoxy)-2-methylphenyl]but-3-yn-1-ol
CID 83137393
4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol
CID 83135257
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol
CID 83137384
4-(2-methyl-4-phenylmethoxyphenyl)but-3-yn-1-ol
CID 83134790
4-(4-cyclohexyloxy-2-methylphenyl)but-3-yn-1-ol
CID 83134165

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol (CID 83135333) is 4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol is CCCCCCOc1ccc(C#CCCO)c(C)c1.
What is the InChIKey of 4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol?
The InChIKey is KFMYHXWDWIVQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-4-5-8-13-19-17-11-10-16(15(2)14-17)9-6-7-12-18/h10-11,14,18H,3-5,7-8,12-13H2,1-2H3.
What are the key properties of 4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol?
4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol has a molecular weight of 260.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol is sourced from PubChem (CID 83135333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).