4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid

C13H18O4 — CID 71193708

IUPAC4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid
SMILESCOC(=O)CC1(C)C2CC3(C(=O)O)C(C)C1C23
InChIInChI=1S/C13H18O4/c1-6-9-10-7(4-13(6,10)11(15)16)12(9,2)5-8(14)17-3/h6-7,9-10H,4-5H2,1-3H3,(H,15,16)
InChIKeyUINIUNJNTSBJCH-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.54
Rot. Bonds3

About 4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid

4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid (PubChem CID 71193708) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid
PubChem CID71193708
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid
SMILESCOC(=O)CC1(C)C2CC3(C(=O)O)C(C)C1C23
InChIInChI=1S/C13H18O4/c1-6-9-10-7(4-13(6,10)11(15)16)12(9,2)5-8(14)17-3/h6-7,9-10H,4-5H2,1-3H3,(H,15,16)
InChIKeyUINIUNJNTSBJCH-UHFFFAOYSA-N
XLogP1.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid?
The IUPAC name of 4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid (CID 71193708) is 4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid.
What is the SMILES notation for 4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid?
The canonical SMILES for 4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid is COC(=O)CC1(C)C2CC3(C(=O)O)C(C)C1C23.
What is the InChIKey of 4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid?
The InChIKey is UINIUNJNTSBJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-9-10-7(4-13(6,10)11(15)16)12(9,2)5-8(14)17-3/h6-7,9-10H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid?
4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-2-oxoethyl)-2,4-dimethyltricyclo[3.1.1.03,6]heptane-1-carboxylic acid is sourced from PubChem (CID 71193708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).