7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene

C20H24O3 — CID 57252763

IUPAC7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene
SMILESCOCCOCOC(C)(C)C#Cc1ccc2cccc(C)c2c1
InChIInChI=1S/C20H24O3/c1-16-6-5-7-18-9-8-17(14-19(16)18)10-11-20(2,3)23-15-22-13-12-21-4/h5-9,14H,12-13,15H2,1-4H3
InChIKeyAWNDBMSGBYRGQP-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.92
Rot. Bonds6

About 7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene

7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene (PubChem CID 57252763) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene.

Molecular Properties

Compound Name7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene
PubChem CID57252763
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene
SMILESCOCCOCOC(C)(C)C#Cc1ccc2cccc(C)c2c1
InChIInChI=1S/C20H24O3/c1-16-6-5-7-18-9-8-17(14-19(16)18)10-11-20(2,3)23-15-22-13-12-21-4/h5-9,14H,12-13,15H2,1-4H3
InChIKeyAWNDBMSGBYRGQP-UHFFFAOYSA-N
XLogP3.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene?
The IUPAC name of 7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene (CID 57252763) is 7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene.
What is the SMILES notation for 7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene?
The canonical SMILES for 7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene is COCCOCOC(C)(C)C#Cc1ccc2cccc(C)c2c1.
What is the InChIKey of 7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene?
The InChIKey is AWNDBMSGBYRGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-16-6-5-7-18-9-8-17(14-19(16)18)10-11-20(2,3)23-15-22-13-12-21-4/h5-9,14H,12-13,15H2,1-4H3.
What are the key properties of 7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene?
7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene has a molecular weight of 312.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]-1-methylnaphthalene is sourced from PubChem (CID 57252763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).