[2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate

C20H24O4 — CID 3261939

IUPAC[2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(CO)cc1
InChIInChI=1S/C20H24O4/c21-11-13-1-3-17(4-2-13)19(23)24-12-18(22)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,14-16,21H,5-12H2
InChIKeyIYEUPUNJBAZGOU-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.12
Rot. Bonds5

About [2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 3261939) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID3261939
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(CO)cc1
InChIInChI=1S/C20H24O4/c21-11-13-1-3-17(4-2-13)19(23)24-12-18(22)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,14-16,21H,5-12H2
InChIKeyIYEUPUNJBAZGOU-UHFFFAOYSA-N
XLogP3.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 3261939) is [2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(CO)cc1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is IYEUPUNJBAZGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c21-11-13-1-3-17(4-2-13)19(23)24-12-18(22)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,14-16,21H,5-12H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 328.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 3261939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).