1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone

C22H30O4 — CID 57060377

IUPAC1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
SMILESCOCCOCOc1cc(C(C)=O)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30O4/c1-15(23)19-3-4-20(21(10-19)26-14-25-6-5-24-2)22-11-16-7-17(12-22)9-18(8-16)13-22/h3-4,10,16-18H,5-9,11-14H2,1-2H3
InChIKeyDVHRMKZWWMWBLP-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.36
Rot. Bonds8

About 1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone

1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone (PubChem CID 57060377) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
PubChem CID57060377
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
SMILESCOCCOCOc1cc(C(C)=O)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30O4/c1-15(23)19-3-4-20(21(10-19)26-14-25-6-5-24-2)22-11-16-7-17(12-22)9-18(8-16)13-22/h3-4,10,16-18H,5-9,11-14H2,1-2H3
InChIKeyDVHRMKZWWMWBLP-UHFFFAOYSA-N
XLogP4.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone (CID 57060377) is 1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone is COCCOCOc1cc(C(C)=O)ccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone?
The InChIKey is DVHRMKZWWMWBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-15(23)19-3-4-20(21(10-19)26-14-25-6-5-24-2)22-11-16-7-17(12-22)9-18(8-16)13-22/h3-4,10,16-18H,5-9,11-14H2,1-2H3.
What are the key properties of 1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone?
1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone has a molecular weight of 358.48 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone is sourced from PubChem (CID 57060377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).