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

C12H20O3 — CID 23461283

IUPAC3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESCC1(CO)C2CCC(C2)C1CCC(=O)O
InChIInChI=1S/C12H20O3/c1-12(7-13)9-3-2-8(6-9)10(12)4-5-11(14)15/h8-10,13H,2-7H2,1H3,(H,14,15)
InChIKeyHHKGXYVWPQGQQE-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds4

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

3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid (PubChem CID 23461283) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
PubChem CID23461283
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESCC1(CO)C2CCC(C2)C1CCC(=O)O
InChIInChI=1S/C12H20O3/c1-12(7-13)9-3-2-8(6-9)10(12)4-5-11(14)15/h8-10,13H,2-7H2,1H3,(H,14,15)
InChIKeyHHKGXYVWPQGQQE-UHFFFAOYSA-N
XLogP1.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The IUPAC name of 3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid (CID 23461283) is 3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid is CC1(CO)C2CCC(C2)C1CCC(=O)O.
What is the InChIKey of 3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The InChIKey is HHKGXYVWPQGQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-12(7-13)9-3-2-8(6-9)10(12)4-5-11(14)15/h8-10,13H,2-7H2,1H3,(H,14,15).
What are the key properties of 3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid has a molecular weight of 212.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]propanoic acid is sourced from PubChem (CID 23461283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).