[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate

C20H34O3 — CID 23528275

IUPAC[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CCCOC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O3/c1-5-19(2,3)18(21)23-20(7-6-8-22-4)16-10-14-9-15(12-16)13-17(20)11-14/h14-17H,5-13H2,1-4H3
InChIKeySOUDWPMITKWRSY-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.59
Rot. Bonds7

About [2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate

[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate (PubChem CID 23528275) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is [2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
PubChem CID23528275
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CCCOC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O3/c1-5-19(2,3)18(21)23-20(7-6-8-22-4)16-10-14-9-15(12-16)13-17(20)11-14/h14-17H,5-13H2,1-4H3
InChIKeySOUDWPMITKWRSY-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473185
[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate
CID 164994091
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528271
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473170
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 91016179
(2-propyl-2-adamantyl) 2-(aziridin-2-yl)-2-iodopropanoate
CID 126663925
[3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 157272770
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate (CID 23528275) is [2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CCCOC)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is SOUDWPMITKWRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-5-19(2,3)18(21)23-20(7-6-8-22-4)16-10-14-9-15(12-16)13-17(20)11-14/h14-17H,5-13H2,1-4H3.
What are the key properties of [2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate?
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 322.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 23528275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).