3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid

C12H18O2 — CID 15433329

IUPAC3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid
SMILESCC1(CCC(=O)O)C2CC3C(C2)C31C
InChIInChI=1S/C12H18O2/c1-11(4-3-10(13)14)7-5-8-9(6-7)12(8,11)2/h7-9H,3-6H2,1-2H3,(H,13,14)
InChIKeyRHVUBOONTORBEC-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.53
Rot. Bonds3

About 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid

3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid (PubChem CID 15433329) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid
PubChem CID15433329
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid
SMILESCC1(CCC(=O)O)C2CC3C(C2)C31C
InChIInChI=1S/C12H18O2/c1-11(4-3-10(13)14)7-5-8-9(6-7)12(8,11)2/h7-9H,3-6H2,1-2H3,(H,13,14)
InChIKeyRHVUBOONTORBEC-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid?
The IUPAC name of 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid (CID 15433329) is 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid.
What is the SMILES notation for 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid?
The canonical SMILES for 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid is CC1(CCC(=O)O)C2CC3C(C2)C31C.
What is the InChIKey of 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid?
The InChIKey is RHVUBOONTORBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(4-3-10(13)14)7-5-8-9(6-7)12(8,11)2/h7-9H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid?
3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid has a molecular weight of 194.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanoic acid is sourced from PubChem (CID 15433329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).