3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid

C13H20O6 — CID 13402957

IUPAC3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid
SMILESCC1(C)CC(=O)C(CCC(=O)O)(CCC(=O)O)CO1
InChIInChI=1S/C13H20O6/c1-12(2)7-9(14)13(8-19-12,5-3-10(15)16)6-4-11(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRTWJQAUWWHPYCW-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.47
Rot. Bonds6

About 3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid

3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid (PubChem CID 13402957) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid
PubChem CID13402957
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid
SMILESCC1(C)CC(=O)C(CCC(=O)O)(CCC(=O)O)CO1
InChIInChI=1S/C13H20O6/c1-12(2)7-9(14)13(8-19-12,5-3-10(15)16)6-4-11(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRTWJQAUWWHPYCW-UHFFFAOYSA-N
XLogP1.47
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid (CID 13402957) is 3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid is CC1(C)CC(=O)C(CCC(=O)O)(CCC(=O)O)CO1.
What is the InChIKey of 3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid?
The InChIKey is RTWJQAUWWHPYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-12(2)7-9(14)13(8-19-12,5-3-10(15)16)6-4-11(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid?
3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-6,6-dimethyl-4-oxooxan-3-yl]propanoic acid is sourced from PubChem (CID 13402957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).