1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane

C21H30O3 — CID 54475408

IUPAC1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane
SMILESCOCCOCOc1cc(C)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O3/c1-15-3-4-19(20(7-15)24-14-23-6-5-22-2)21-11-16-8-17(12-21)10-18(9-16)13-21/h3-4,7,16-18H,5-6,8-14H2,1-2H3
InChIKeySLHGKVYFFUMKES-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.46
Rot. Bonds7

About 1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane

1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane (PubChem CID 54475408) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane
PubChem CID54475408
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane
SMILESCOCCOCOc1cc(C)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O3/c1-15-3-4-19(20(7-15)24-14-23-6-5-22-2)21-11-16-8-17(12-21)10-18(9-16)13-21/h3-4,7,16-18H,5-6,8-14H2,1-2H3
InChIKeySLHGKVYFFUMKES-UHFFFAOYSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.46
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'}

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Related Compounds

1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
CID 57060377
CID 87929987
CID 87929987
4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67584306
3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
CID 159220930
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate
CID 169098452
4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine
CID 70230914
3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate
CID 67663589
(E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 140637405
1-(2-methoxyethoxymethoxy)-4-methyl-2-(trifluoromethyl)benzene
CID 91496733
[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
CID 131719639
4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid
CID 44561978

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane?
The IUPAC name of 1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane (CID 54475408) is 1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane.
What is the SMILES notation for 1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane?
The canonical SMILES for 1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane is COCCOCOc1cc(C)ccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane?
The InChIKey is SLHGKVYFFUMKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-15-3-4-19(20(7-15)24-14-23-6-5-22-2)21-11-16-8-17(12-21)10-18(9-16)13-21/h3-4,7,16-18H,5-6,8-14H2,1-2H3.
What are the key properties of 1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane?
1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane has a molecular weight of 330.47 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane is sourced from PubChem (CID 54475408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).