4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid

C12H20O5 — CID 3094573

IUPAC4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid
SMILESCOC(=O)CCC1(C(=O)O)CCOC(C)(C)C1
InChIInChI=1S/C12H20O5/c1-11(2)8-12(10(14)15,6-7-17-11)5-4-9(13)16-3/h4-8H2,1-3H3,(H,14,15)
InChIKeyFSWYXELJGWZSDY-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.60
Rot. Bonds4

About 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid

4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid (PubChem CID 3094573) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid
PubChem CID3094573
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid
SMILESCOC(=O)CCC1(C(=O)O)CCOC(C)(C)C1
InChIInChI=1S/C12H20O5/c1-11(2)8-12(10(14)15,6-7-17-11)5-4-9(13)16-3/h4-8H2,1-3H3,(H,14,15)
InChIKeyFSWYXELJGWZSDY-UHFFFAOYSA-N
XLogP1.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid?
The IUPAC name of 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid (CID 3094573) is 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid is COC(=O)CCC1(C(=O)O)CCOC(C)(C)C1.
What is the InChIKey of 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid?
The InChIKey is FSWYXELJGWZSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-11(2)8-12(10(14)15,6-7-17-11)5-4-9(13)16-3/h4-8H2,1-3H3,(H,14,15).
What are the key properties of 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid?
4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid is sourced from PubChem (CID 3094573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).