[3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate

C24H40O5 — CID 157272770

IUPAC[3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(=O)OC1(C(C)(C)COC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H40O5/c1-7-22(2,3)21(26)28-9-8-20(25)29-24(23(4,5)15-27-6)18-11-16-10-17(13-18)14-19(24)12-16/h16-19H,7-15H2,1-6H3
InChIKeyHFYZGMYTYMHDDE-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.77
Rot. Bonds9

About [3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate

[3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate (PubChem CID 157272770) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is [3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate
PubChem CID157272770
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name[3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(=O)OC1(C(C)(C)COC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H40O5/c1-7-22(2,3)21(26)28-9-8-20(25)29-24(23(4,5)15-27-6)18-11-16-10-17(13-18)14-19(24)12-16/h16-19H,7-15H2,1-6H3
InChIKeyHFYZGMYTYMHDDE-UHFFFAOYSA-N
XLogP4.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

(1-ethenylcycloheptyl) 2,2-dimethylbutanoate;(1-ethenylcyclohexyl) 2,2-dimethylbutanoate;(1-ethenylcyclooctyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[2-[[2-(1-ethoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[[2-(1-ethoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(1-prop-1-en-2-ylcyclohexyl) 2,2-dimethylbutanoate;(1-prop-1-en-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 159813805
[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[2-[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate
CID 160866127
[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[2-[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate;[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;[2-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate
CID 159379265
[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate
CID 164994091
[1-(1-ethoxy-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[2-[1-(1-ethoxy-2-methylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-[1-(1-ethoxy-2-methylpropan-2-yl)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate;[1-(1-ethoxy-2-methylpropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;[2-[1-(1-ethoxy-2-methylpropan-2-yl)cyclopentyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-[1-(1-ethoxy-2-methylpropan-2-yl)cyclopentyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate;[3-[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate
CID 160968435
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 23528275
(2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate
CID 20756315
[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473178
2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
CID 158916916
[1-(cyclopentylidenemethyl)cyclohexyl] 2,2-dimethylbutanoate;(1-ethenylcycloheptyl) 2,2-dimethylbutanoate;(1-ethenylcyclohexyl) 2,2-dimethylbutanoate;(1-ethenylcyclooctyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;[3-[[2-(1-ethoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[4-methyl-1-(2-methylprop-1-enyl)cyclohexyl] 2,2-dimethylbutanoate;[1-[(E)-prop-1-enyl]cyclohexyl] 2,2-dimethylbutanoate;(1-prop-1-en-2-ylcyclohexyl) 2,2-dimethylbutanoate;(1-prop-1-en-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 159935178
(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[2-[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate;[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;[2-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate
CID 158161707
[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 18336347

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate (CID 157272770) is [3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCC(=O)OC1(C(C)(C)COC)C2CC3CC(C2)CC1C3.
What is the InChIKey of [3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The InChIKey is HFYZGMYTYMHDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-7-22(2,3)21(26)28-9-8-20(25)29-24(23(4,5)15-27-6)18-11-16-10-17(13-18)14-19(24)12-16/h16-19H,7-15H2,1-6H3.
What are the key properties of [3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
[3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate has a molecular weight of 408.58 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 157272770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).