[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate

C20H32O4 — CID 59326423

IUPAC[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC1(CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C20H32O4/c1-5-13(3)18(22)23-12-17(21)24-20(6-2)15-7-14-8-16(20)11-19(4,9-14)10-15/h13-16H,5-12H2,1-4H3
InChIKeyBBECFVNDRMRMMR-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.11
Rot. Bonds6

About [2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate

[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate (PubChem CID 59326423) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
PubChem CID59326423
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC1(CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C20H32O4/c1-5-13(3)18(22)23-12-17(21)24-20(6-2)15-7-14-8-16(20)11-19(4,9-14)10-15/h13-16H,5-12H2,1-4H3
InChIKeyBBECFVNDRMRMMR-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of [2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate (CID 59326423) is [2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for [2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for [2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate is CCC(C)C(=O)OCC(=O)OC1(CC)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of [2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?
The InChIKey is BBECFVNDRMRMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-13(3)18(22)23-12-17(21)24-20(6-2)15-7-14-8-16(20)11-19(4,9-14)10-15/h13-16H,5-12H2,1-4H3.
What are the key properties of [2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?
[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate has a molecular weight of 336.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 59326423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).