2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid

C12H16O10 — CID 54186048

IUPAC2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid
SMILESO=C(O)CC1(CC(=O)O)OCCOC1(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H16O10/c13-7(14)3-11(4-8(15)16)12(5-9(17)18,6-10(19)20)22-2-1-21-11/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyPFEJJSGYYCNBOC-UHFFFAOYSA-N
MW320.25 g/mol
LogP-0.59
Rot. Bonds8

About 2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid

2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid (PubChem CID 54186048) has the molecular formula C12H16O10 and a molecular weight of 320.25 g/mol. Its IUPAC name is 2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid
PubChem CID54186048
Molecular FormulaC12H16O10
Molecular Weight320.25 g/mol
Exact Mass320.07
IUPAC Name2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid
SMILESO=C(O)CC1(CC(=O)O)OCCOC1(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H16O10/c13-7(14)3-11(4-8(15)16)12(5-9(17)18,6-10(19)20)22-2-1-21-11/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyPFEJJSGYYCNBOC-UHFFFAOYSA-N
XLogP-0.59
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid?
The IUPAC name of 2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid (CID 54186048) is 2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid.
What is the SMILES notation for 2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid?
The canonical SMILES for 2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid is O=C(O)CC1(CC(=O)O)OCCOC1(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid?
The InChIKey is PFEJJSGYYCNBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O10/c13-7(14)3-11(4-8(15)16)12(5-9(17)18,6-10(19)20)22-2-1-21-11/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid?
2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid has a molecular weight of 320.25 g/mol, XLogP of -0.59, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,3-tris(carboxymethyl)-1,4-dioxan-2-yl]acetic acid is sourced from PubChem (CID 54186048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).