2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

C27H42O8 — CID 91553912

IUPAC2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCOC1=O)(C3)C2
InChIInChI=1S/C21H30O6.C6H12O2/c1-4-19(2,3)17(23)27-21-10-13-7-14(11-21)9-20(8-13,12-21)18(24)26-15-5-6-25-16(15)22;1-4-6(2,3)5(7)8/h13-15H,4-12H2,1-3H3;4H2,1-3H3,(H,7,8)
InChIKeyDJIRQAMOTGXRPK-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.67
Rot. Bonds7

About 2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (PubChem CID 91553912) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
PubChem CID91553912
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCOC1=O)(C3)C2
InChIInChI=1S/C21H30O6.C6H12O2/c1-4-19(2,3)17(23)27-21-10-13-7-14(11-21)9-20(8-13,12-21)18(24)26-15-5-6-25-16(15)22;1-4-6(2,3)5(7)8/h13-15H,4-12H2,1-3H3;4H2,1-3H3,(H,7,8)
InChIKeyDJIRQAMOTGXRPK-UHFFFAOYSA-N
XLogP4.67
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158518639
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 165010277
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158037887
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 91298843
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91593427
(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158836813
bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160898467
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-methylbutan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159237618
1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59197519
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 160614661
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 157094478

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (CID 91553912) is 2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCOC1=O)(C3)C2.
What is the InChIKey of 2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The InChIKey is DJIRQAMOTGXRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6.C6H12O2/c1-4-19(2,3)17(23)27-21-10-13-7-14(11-21)9-20(8-13,12-21)18(24)26-15-5-6-25-16(15)22;1-4-6(2,3)5(7)8/h13-15H,4-12H2,1-3H3;4H2,1-3H3,(H,7,8).
What are the key properties of 2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 91553912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).