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

C17H24O3 — CID 63214238

IUPAC4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
SMILESCCCCOCCOc1ccc(C#CCCO)cc1C
InChIInChI=1S/C17H24O3/c1-3-4-11-19-12-13-20-17-9-8-16(14-15(17)2)7-5-6-10-18/h8-9,14,18H,3-4,6,10-13H2,1-2H3
InChIKeySAHHJELWYWGOQV-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.92
Rot. Bonds8

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

4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol (PubChem CID 63214238) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
PubChem CID63214238
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
SMILESCCCCOCCOc1ccc(C#CCCO)cc1C
InChIInChI=1S/C17H24O3/c1-3-4-11-19-12-13-20-17-9-8-16(14-15(17)2)7-5-6-10-18/h8-9,14,18H,3-4,6,10-13H2,1-2H3
InChIKeySAHHJELWYWGOQV-UHFFFAOYSA-N
XLogP2.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol (CID 63214238) is 4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol is CCCCOCCOc1ccc(C#CCCO)cc1C.
What is the InChIKey of 4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol?
The InChIKey is SAHHJELWYWGOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-11-19-12-13-20-17-9-8-16(14-15(17)2)7-5-6-10-18/h8-9,14,18H,3-4,6,10-13H2,1-2H3.
What are the key properties of 4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol?
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol has a molecular weight of 276.38 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 63214238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).