3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid

C9H14O4 — CID 10131

IUPAC3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC1(C)C(CC(=O)O)CC1C(=O)O
InChIInChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyLEVONNIFUFSRKZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.21
Rot. Bonds3

About 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid

3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 10131) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID10131
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC1(C)C(CC(=O)O)CC1C(=O)O
InChIInChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyLEVONNIFUFSRKZ-UHFFFAOYSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid (CID 10131) is 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid is CC1(C)C(CC(=O)O)CC1C(=O)O.
What is the InChIKey of 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is LEVONNIFUFSRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid?
3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 10131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).