4-(methoxymethyl)-1,3-dioxepan-2-one

C7H12O4 — CID 139816824

IUPAC4-(methoxymethyl)-1,3-dioxepan-2-one
SMILESCOCC1CCCOC(=O)O1
InChIInChI=1S/C7H12O4/c1-9-5-6-3-2-4-10-7(8)11-6/h6H,2-5H2,1H3
InChIKeyFTJSNVQLJVQURH-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.95
Rot. Bonds2

About 4-(methoxymethyl)-1,3-dioxepan-2-one

4-(methoxymethyl)-1,3-dioxepan-2-one (PubChem CID 139816824) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-(methoxymethyl)-1,3-dioxepan-2-one.

Molecular Properties

Compound Name4-(methoxymethyl)-1,3-dioxepan-2-one
PubChem CID139816824
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-(methoxymethyl)-1,3-dioxepan-2-one
SMILESCOCC1CCCOC(=O)O1
InChIInChI=1S/C7H12O4/c1-9-5-6-3-2-4-10-7(8)11-6/h6H,2-5H2,1H3
InChIKeyFTJSNVQLJVQURH-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-1,3-dioxepan-2-one?
The IUPAC name of 4-(methoxymethyl)-1,3-dioxepan-2-one (CID 139816824) is 4-(methoxymethyl)-1,3-dioxepan-2-one.
What is the SMILES notation for 4-(methoxymethyl)-1,3-dioxepan-2-one?
The canonical SMILES for 4-(methoxymethyl)-1,3-dioxepan-2-one is COCC1CCCOC(=O)O1.
What is the InChIKey of 4-(methoxymethyl)-1,3-dioxepan-2-one?
The InChIKey is FTJSNVQLJVQURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-9-5-6-3-2-4-10-7(8)11-6/h6H,2-5H2,1H3.
What are the key properties of 4-(methoxymethyl)-1,3-dioxepan-2-one?
4-(methoxymethyl)-1,3-dioxepan-2-one has a molecular weight of 160.17 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-1,3-dioxepan-2-one is sourced from PubChem (CID 139816824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).