2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid

C11H18O5 — CID 15488810

IUPAC2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid
SMILESCOC(=O)CC1(C(=O)O)CCCC(C)(C)O1
InChIInChI=1S/C11H18O5/c1-10(2)5-4-6-11(16-10,9(13)14)7-8(12)15-3/h4-7H2,1-3H3,(H,13,14)
InChIKeyRLJJTHIETVMNAO-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.35
Rot. Bonds3

About 2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid

2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid (PubChem CID 15488810) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid
PubChem CID15488810
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid
SMILESCOC(=O)CC1(C(=O)O)CCCC(C)(C)O1
InChIInChI=1S/C11H18O5/c1-10(2)5-4-6-11(16-10,9(13)14)7-8(12)15-3/h4-7H2,1-3H3,(H,13,14)
InChIKeyRLJJTHIETVMNAO-UHFFFAOYSA-N
XLogP1.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid (CID 15488810) is 2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid is COC(=O)CC1(C(=O)O)CCCC(C)(C)O1.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid?
The InChIKey is RLJJTHIETVMNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-10(2)5-4-6-11(16-10,9(13)14)7-8(12)15-3/h4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid?
2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid has a molecular weight of 230.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-oxoethyl)-6,6-dimethyloxane-2-carboxylic acid is sourced from PubChem (CID 15488810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).