[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate

C20H34O3 — CID 164994091

IUPAC[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)COC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O3/c1-6-19(3,4)18(21)23-20(13(2)12-22-5)16-8-14-7-15(10-16)11-17(20)9-14/h13-17H,6-12H2,1-5H3
InChIKeyURYDBFCRPYEKHY-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.44
Rot. Bonds6

About [2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate

[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate (PubChem CID 164994091) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is [2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate
PubChem CID164994091
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(C)COC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O3/c1-6-19(3,4)18(21)23-20(13(2)12-22-5)16-8-14-7-15(10-16)11-17(20)9-14/h13-17H,6-12H2,1-5H3
InChIKeyURYDBFCRPYEKHY-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate (CID 164994091) is [2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(C)COC)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is URYDBFCRPYEKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-6-19(3,4)18(21)23-20(13(2)12-22-5)16-8-14-7-15(10-16)11-17(20)9-14/h13-17H,6-12H2,1-5H3.
What are the key properties of [2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate?
[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 322.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 164994091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).