3-methyl-3-(oxan-4-yl)butanoic acid

C10H18O3 — CID 81003885

IUPAC3-methyl-3-(oxan-4-yl)butanoic acid
SMILESCC(C)(CC(=O)O)C1CCOCC1
InChIInChI=1S/C10H18O3/c1-10(2,7-9(11)12)8-3-5-13-6-4-8/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyRLMCLQQMCDWSJS-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.91
Rot. Bonds3

About 3-methyl-3-(oxan-4-yl)butanoic acid

3-methyl-3-(oxan-4-yl)butanoic acid (PubChem CID 81003885) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-methyl-3-(oxan-4-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(oxan-4-yl)butanoic acid
PubChem CID81003885
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-methyl-3-(oxan-4-yl)butanoic acid
SMILESCC(C)(CC(=O)O)C1CCOCC1
InChIInChI=1S/C10H18O3/c1-10(2,7-9(11)12)8-3-5-13-6-4-8/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyRLMCLQQMCDWSJS-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(oxan-4-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(oxan-4-yl)butanoic acid (CID 81003885) is 3-methyl-3-(oxan-4-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(oxan-4-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(oxan-4-yl)butanoic acid is CC(C)(CC(=O)O)C1CCOCC1.
What is the InChIKey of 3-methyl-3-(oxan-4-yl)butanoic acid?
The InChIKey is RLMCLQQMCDWSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2,7-9(11)12)8-3-5-13-6-4-8/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-3-(oxan-4-yl)butanoic acid?
3-methyl-3-(oxan-4-yl)butanoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(oxan-4-yl)butanoic acid is sourced from PubChem (CID 81003885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).