1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone

C12H20O5 — CID 54258843

IUPAC1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone
SMILESCOCC1OC(C(C)=O)C(C(C)=O)C1COC
InChIInChI=1S/C12H20O5/c1-7(13)11-9(5-15-3)10(6-16-4)17-12(11)8(2)14/h9-12H,5-6H2,1-4H3
InChIKeyRCANTKRYIFZHAB-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.46
Rot. Bonds6

About 1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone

1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone (PubChem CID 54258843) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone
PubChem CID54258843
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone
SMILESCOCC1OC(C(C)=O)C(C(C)=O)C1COC
InChIInChI=1S/C12H20O5/c1-7(13)11-9(5-15-3)10(6-16-4)17-12(11)8(2)14/h9-12H,5-6H2,1-4H3
InChIKeyRCANTKRYIFZHAB-UHFFFAOYSA-N
XLogP0.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone?
The IUPAC name of 1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone (CID 54258843) is 1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone.
What is the SMILES notation for 1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone?
The canonical SMILES for 1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone is COCC1OC(C(C)=O)C(C(C)=O)C1COC.
What is the InChIKey of 1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone?
The InChIKey is RCANTKRYIFZHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-7(13)11-9(5-15-3)10(6-16-4)17-12(11)8(2)14/h9-12H,5-6H2,1-4H3.
What are the key properties of 1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone?
1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone has a molecular weight of 244.29 g/mol, XLogP of 0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-4,5-bis(methoxymethyl)oxolan-3-yl]ethanone is sourced from PubChem (CID 54258843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).