2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid

C12H16O8 — CID 13046627

IUPAC2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid
SMILESO=C(O)CC1C(CC(=O)O)C(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C12H16O8/c13-9(14)1-5-6(2-10(15)16)8(4-12(19)20)7(5)3-11(17)18/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyJUBGFGLPMZFURB-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.36
Rot. Bonds8

About 2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid

2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid (PubChem CID 13046627) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid
PubChem CID13046627
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid
SMILESO=C(O)CC1C(CC(=O)O)C(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C12H16O8/c13-9(14)1-5-6(2-10(15)16)8(4-12(19)20)7(5)3-11(17)18/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyJUBGFGLPMZFURB-UHFFFAOYSA-N
XLogP0.36
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid?
The IUPAC name of 2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid (CID 13046627) is 2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid?
The canonical SMILES for 2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid is O=C(O)CC1C(CC(=O)O)C(CC(=O)O)C1CC(=O)O.
What is the InChIKey of 2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid?
The InChIKey is JUBGFGLPMZFURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O8/c13-9(14)1-5-6(2-10(15)16)8(4-12(19)20)7(5)3-11(17)18/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid?
2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid has a molecular weight of 288.25 g/mol, XLogP of 0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid is sourced from PubChem (CID 13046627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).