2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid

C9H14O4 — CID 142927920

IUPAC2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid
SMILESCC1CC(C)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C9H14O4/c1-6-3-9(2,4-7(10)11)5-8(12)13-6/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyGNXGWJJFWRTDMF-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.19
Rot. Bonds2

About 2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid

2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid (PubChem CID 142927920) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid
PubChem CID142927920
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid
SMILESCC1CC(C)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C9H14O4/c1-6-3-9(2,4-7(10)11)5-8(12)13-6/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyGNXGWJJFWRTDMF-UHFFFAOYSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid?
The IUPAC name of 2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid (CID 142927920) is 2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid.
What is the SMILES notation for 2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid?
The canonical SMILES for 2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid is CC1CC(C)(CC(=O)O)CC(=O)O1.
What is the InChIKey of 2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid?
The InChIKey is GNXGWJJFWRTDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6-3-9(2,4-7(10)11)5-8(12)13-6/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid?
2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid has a molecular weight of 186.21 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid is sourced from PubChem (CID 142927920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).