[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate

C21H34O4 — CID 121337000

IUPAC[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H34O4/c1-6-19(2,3)17(22)25-20(4,5)18(23)24-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h14-16H,6-13H2,1-5H3
InChIKeyCLQYYCQQBHPQBE-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.50
Rot. Bonds6

About [1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate

[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate (PubChem CID 121337000) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is [1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
PubChem CID121337000
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H34O4/c1-6-19(2,3)17(22)25-20(4,5)18(23)24-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h14-16H,6-13H2,1-5H3
InChIKeyCLQYYCQQBHPQBE-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate (CID 121337000) is [1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is CLQYYCQQBHPQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-6-19(2,3)17(22)25-20(4,5)18(23)24-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h14-16H,6-13H2,1-5H3.
What are the key properties of [1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 350.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 121337000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).