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

C9H14O6 — CID 138977839

IUPAC3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid
SMILESO=C(O)CCC1(CC(=O)O)COCCO1
InChIInChI=1S/C9H14O6/c10-7(11)1-2-9(5-8(12)13)6-14-3-4-15-9/h1-6H2,(H,10,11)(H,12,13)
InChIKeyDGTLFZBTDVMMNH-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.11
Rot. Bonds5

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

3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid (PubChem CID 138977839) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid
PubChem CID138977839
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid
SMILESO=C(O)CCC1(CC(=O)O)COCCO1
InChIInChI=1S/C9H14O6/c10-7(11)1-2-9(5-8(12)13)6-14-3-4-15-9/h1-6H2,(H,10,11)(H,12,13)
InChIKeyDGTLFZBTDVMMNH-UHFFFAOYSA-N
XLogP0.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-hydroxyethyl)oxolan-2-yl]acetic acid
CID 57203496
2-(3-aminooxan-3-yl)acetic acid
CID 64666864
2-(2-ethyloxolan-2-yl)acetic acid
CID 18432801
butanedioic acid;oxolane
CID 70210247
2-[2-(chloromethyl)-1,3-dioxolan-2-yl]acetic acid
CID 19090067
2-(2-ethyl-1,3-dioxolan-2-yl)acetic acid
CID 13085716
2-(2-methyloxiran-2-yl)acetic acid
CID 87261352
butanoic acid;1,4-dioxane
CID 68820092
3-[4-(aminomethyl)oxan-4-yl]propanoic acid
CID 164936561
2-(3-ethoxyoxan-3-yl)acetic acid
CID 105443019
2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid
CID 19822395
2-(3-ethenyloxolan-3-yl)acetic acid
CID 165456918

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid?
The IUPAC name of 3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid (CID 138977839) is 3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid?
The canonical SMILES for 3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid is O=C(O)CCC1(CC(=O)O)COCCO1.
What is the InChIKey of 3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid?
The InChIKey is DGTLFZBTDVMMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c10-7(11)1-2-9(5-8(12)13)6-14-3-4-15-9/h1-6H2,(H,10,11)(H,12,13).
What are the key properties of 3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid?
3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid has a molecular weight of 218.20 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid is sourced from PubChem (CID 138977839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).