3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid

C12H22O4 — CID 130398543

IUPAC3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid
SMILESCCC1CC(CC(C)(C)C(=O)O)OC(C)O1
InChIInChI=1S/C12H22O4/c1-5-9-6-10(16-8(2)15-9)7-12(3,4)11(13)14/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyOWVLLUKOJQTHLX-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.42
Rot. Bonds4

About 3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid

3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid (PubChem CID 130398543) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid
PubChem CID130398543
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid
SMILESCCC1CC(CC(C)(C)C(=O)O)OC(C)O1
InChIInChI=1S/C12H22O4/c1-5-9-6-10(16-8(2)15-9)7-12(3,4)11(13)14/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyOWVLLUKOJQTHLX-UHFFFAOYSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid (CID 130398543) is 3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid is CCC1CC(CC(C)(C)C(=O)O)OC(C)O1.
What is the InChIKey of 3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid?
The InChIKey is OWVLLUKOJQTHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-9-6-10(16-8(2)15-9)7-12(3,4)11(13)14/h8-10H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid?
3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 130398543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).