5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C16H26O4 — CID 163461362

IUPAC5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC1CC2CC1CC2(C)C(=O)O
InChIInChI=1S/C16H26O4/c1-5-15(2,3)14(19)20-9-11-7-12-6-10(11)8-16(12,4)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)
InChIKeyBOVWOLQLXFGFMJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.10
Rot. Bonds5

About 5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid

5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 163461362) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID163461362
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC1CC2CC1CC2(C)C(=O)O
InChIInChI=1S/C16H26O4/c1-5-15(2,3)14(19)20-9-11-7-12-6-10(11)8-16(12,4)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)
InChIKeyBOVWOLQLXFGFMJ-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802
[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 163587731
1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 161002860
[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 59326446
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
ethyl 3-(2,2-dimethylbutanoyloxymethyl)-4-hydroxycyclohexane-1-carboxylate
CID 134393955
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
CID 70958215
(2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate
CID 59779794
2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate
CID 160745065
[2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 118910067
(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 71004713

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 163461362) is 5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid is CCC(C)(C)C(=O)OCC1CC2CC1CC2(C)C(=O)O.
What is the InChIKey of 5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BOVWOLQLXFGFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-15(2,3)14(19)20-9-11-7-12-6-10(11)8-16(12,4)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutanoyloxymethyl)-2-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 163461362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).