4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol

C16H22O3 — CID 65180661

IUPAC4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol
SMILESCCOCCCOc1ccc(C)cc1C#CCCO
InChIInChI=1S/C16H22O3/c1-3-18-11-6-12-19-16-9-8-14(2)13-15(16)7-4-5-10-17/h8-9,13,17H,3,5-6,10-12H2,1-2H3
InChIKeyKWKMEJGFOJROQS-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.53
Rot. Bonds7

About 4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol

4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol (PubChem CID 65180661) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol
PubChem CID65180661
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol
SMILESCCOCCCOc1ccc(C)cc1C#CCCO
InChIInChI=1S/C16H22O3/c1-3-18-11-6-12-19-16-9-8-14(2)13-15(16)7-4-5-10-17/h8-9,13,17H,3,5-6,10-12H2,1-2H3
InChIKeyKWKMEJGFOJROQS-UHFFFAOYSA-N
XLogP2.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-[2-(2-fluoroethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 80694141
3-[2-(2-ethoxyethoxy)-5-methylphenyl]prop-2-yn-1-ol
CID 60800596
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 61342842
4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol
CID 55055629
2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
CID 103181814
4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800953
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
4-[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800079
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol (CID 65180661) is 4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol is CCOCCCOc1ccc(C)cc1C#CCCO.
What is the InChIKey of 4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol?
The InChIKey is KWKMEJGFOJROQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-18-11-6-12-19-16-9-8-14(2)13-15(16)7-4-5-10-17/h8-9,13,17H,3,5-6,10-12H2,1-2H3.
What are the key properties of 4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol?
4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol has a molecular weight of 262.35 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 65180661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).