4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol

C16H22O3 — CID 18751426

IUPAC4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(OCCCCCO)cc1
InChIInChI=1S/C16H22O3/c1-16(2,18)11-10-14-6-8-15(9-7-14)19-13-5-3-4-12-17/h6-9,17-18H,3-5,12-13H2,1-2H3
InChIKeyQGKPLEXOZNXSIT-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.35
Rot. Bonds6

About 4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol

4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 18751426) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol
PubChem CID18751426
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(OCCCCCO)cc1
InChIInChI=1S/C16H22O3/c1-16(2,18)11-10-14-6-8-15(9-7-14)19-13-5-3-4-12-17/h6-9,17-18H,3-5,12-13H2,1-2H3
InChIKeyQGKPLEXOZNXSIT-UHFFFAOYSA-N
XLogP2.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 3989767
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
11-[4-[1,1-bis[4-(11-hydroxyundecoxy)phenyl]ethyl]phenoxy]undecan-1-ol
CID 102322875
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
9-(4-ethoxyphenoxy)nonan-1-ol
CID 138493488
5-(4-propoxyphenoxy)pentan-1-ol
CID 62227500
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
6-(4-methylsulfanylphenoxy)hexan-1-ol
CID 103867882
10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol
CID 102104313
5-[4-[(tert-butylamino)methyl]phenoxy]pentan-1-ol
CID 63062040
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol (CID 18751426) is 4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(OCCCCCO)cc1.
What is the InChIKey of 4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is QGKPLEXOZNXSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-16(2,18)11-10-14-6-8-15(9-7-14)19-13-5-3-4-12-17/h6-9,17-18H,3-5,12-13H2,1-2H3.
What are the key properties of 4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol?
4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 262.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 18751426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).