2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid

C13H20O4 — CID 59102887

IUPAC2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)C1C2CCC(C2)C1C
InChIInChI=1S/C13H20O4/c1-6-8-3-4-9(5-8)10(6)11(13(16)17)7(2)12(14)15/h6-11H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWKHPGCHTHYNHMX-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds4

About 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid

2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid (PubChem CID 59102887) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid
PubChem CID59102887
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)C1C2CCC(C2)C1C
InChIInChI=1S/C13H20O4/c1-6-8-3-4-9(5-8)10(6)11(13(16)17)7(2)12(14)15/h6-11H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWKHPGCHTHYNHMX-UHFFFAOYSA-N
XLogP2.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid
CID 59102916
bicyclo[2.1.0]pentane;2-methylpropanoic acid
CID 174730987
(1R,2R,3S,4R)-3-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 130765151
(1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 163414856
(1R,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 91107187
(1S,4R)-5-methylbicyclo[2.1.1]hexane
CID 154518789
(2R,3R)-2-methyl-3-propan-2-ylbicyclo[2.2.2]octane
CID 158984587
bicyclo[2.2.0]hexane;2-hydroxypropanoic acid
CID 20517253
2-(2,4,6-trimethylcyclohexyl)propanoic acid
CID 54402316
(2S)-2-amino-2-[(1S,2R,3R,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 122229668
2-cyclopentyl-3-methylbutanedioic acid;N-ethylethanamine
CID 174671046
3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid
CID 59102903

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid?
The IUPAC name of 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid (CID 59102887) is 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid is CC(C(=O)O)C(C(=O)O)C1C2CCC(C2)C1C.
What is the InChIKey of 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid?
The InChIKey is WKHPGCHTHYNHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-8-3-4-9(5-8)10(6)11(13(16)17)7(2)12(14)15/h6-11H,3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid?
2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid has a molecular weight of 240.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid is sourced from PubChem (CID 59102887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).