4-methoxy-2,2-dimethyloxane-4-carboxylic acid

C9H16O4 — CID 116769577

IUPAC4-methoxy-2,2-dimethyloxane-4-carboxylic acid
SMILESCOC1(C(=O)O)CCOC(C)(C)C1
InChIInChI=1S/C9H16O4/c1-8(2)6-9(12-3,7(10)11)4-5-13-8/h4-6H2,1-3H3,(H,10,11)
InChIKeyRBBDTBHJZIQXGP-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.05
Rot. Bonds2

About 4-methoxy-2,2-dimethyloxane-4-carboxylic acid

4-methoxy-2,2-dimethyloxane-4-carboxylic acid (PubChem CID 116769577) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-methoxy-2,2-dimethyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-2,2-dimethyloxane-4-carboxylic acid
PubChem CID116769577
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-methoxy-2,2-dimethyloxane-4-carboxylic acid
SMILESCOC1(C(=O)O)CCOC(C)(C)C1
InChIInChI=1S/C9H16O4/c1-8(2)6-9(12-3,7(10)11)4-5-13-8/h4-6H2,1-3H3,(H,10,11)
InChIKeyRBBDTBHJZIQXGP-UHFFFAOYSA-N
XLogP1.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,2-dimethyloxane-4-carboxylic acid?
The IUPAC name of 4-methoxy-2,2-dimethyloxane-4-carboxylic acid (CID 116769577) is 4-methoxy-2,2-dimethyloxane-4-carboxylic acid.
What is the SMILES notation for 4-methoxy-2,2-dimethyloxane-4-carboxylic acid?
The canonical SMILES for 4-methoxy-2,2-dimethyloxane-4-carboxylic acid is COC1(C(=O)O)CCOC(C)(C)C1.
What is the InChIKey of 4-methoxy-2,2-dimethyloxane-4-carboxylic acid?
The InChIKey is RBBDTBHJZIQXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-8(2)6-9(12-3,7(10)11)4-5-13-8/h4-6H2,1-3H3,(H,10,11).
What are the key properties of 4-methoxy-2,2-dimethyloxane-4-carboxylic acid?
4-methoxy-2,2-dimethyloxane-4-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,2-dimethyloxane-4-carboxylic acid is sourced from PubChem (CID 116769577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).