4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate

C22H36O5 — CID 22090266

IUPAC4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate
SMILESCCOC(C)OC(=O)C(C)(CC)CC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H36O5/c1-5-21(4,20(24)27-15(3)25-6-2)13-19(23)26-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h15-18H,5-14H2,1-4H3
InChIKeyUGQVIZMSHCVSFG-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.48
Rot. Bonds9

About 4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate

4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate (PubChem CID 22090266) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate
PubChem CID22090266
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate
SMILESCCOC(C)OC(=O)C(C)(CC)CC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H36O5/c1-5-21(4,20(24)27-15(3)25-6-2)13-19(23)26-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h15-18H,5-14H2,1-4H3
InChIKeyUGQVIZMSHCVSFG-UHFFFAOYSA-N
XLogP4.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1-adamantylmethyl 2-chloro-2-methylpropanoate
CID 169075793
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 59805445
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate
CID 79308018
1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20771683
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 59229073

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate?
The IUPAC name of 4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate (CID 22090266) is 4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate.
What is the SMILES notation for 4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate?
The canonical SMILES for 4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate is CCOC(C)OC(=O)C(C)(CC)CC(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate?
The InChIKey is UGQVIZMSHCVSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-5-21(4,20(24)27-15(3)25-6-2)13-19(23)26-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h15-18H,5-14H2,1-4H3.
What are the key properties of 4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate?
4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate has a molecular weight of 380.53 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate is sourced from PubChem (CID 22090266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).