4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol

C17H24O2 — CID 55055629

IUPAC4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol
SMILESCCCC(C)COc1ccc(C)cc1C#CCCO
InChIInChI=1S/C17H24O2/c1-4-7-15(3)13-19-17-10-9-14(2)12-16(17)8-5-6-11-18/h9-10,12,15,18H,4,6-7,11,13H2,1-3H3
InChIKeyKXVQHYWZPODGEY-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.54
Rot. Bonds6

About 4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol

4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol (PubChem CID 55055629) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol
PubChem CID55055629
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol
SMILESCCCC(C)COc1ccc(C)cc1C#CCCO
InChIInChI=1S/C17H24O2/c1-4-7-15(3)13-19-17-10-9-14(2)12-16(17)8-5-6-11-18/h9-10,12,15,18H,4,6-7,11,13H2,1-3H3
InChIKeyKXVQHYWZPODGEY-UHFFFAOYSA-N
XLogP3.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.54
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-[2-(2-fluoroethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 80694141
4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol
CID 65180661
4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 61342842
4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800953
4-[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800079
3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
CID 60801034
5-methyl-2-(2-methylpentoxy)benzaldehyde
CID 63324878
4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol
CID 83135257
4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol
CID 107051602
3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 63418926
4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol
CID 102983285
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol (CID 55055629) is 4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol is CCCC(C)COc1ccc(C)cc1C#CCCO.
What is the InChIKey of 4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol?
The InChIKey is KXVQHYWZPODGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-4-7-15(3)13-19-17-10-9-14(2)12-16(17)8-5-6-11-18/h9-10,12,15,18H,4,6-7,11,13H2,1-3H3.
What are the key properties of 4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol?
4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol has a molecular weight of 260.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 55055629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).