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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Related Compounds

4-[[86-[(2-oxo-1,3-dioxolan-4-yl)methoxy]-1,6,11,16,21,26,31,36,41,46,51,56,61,66,71,76,81-heptadecaoxacyclononaoctacont-85-yl]oxymethyl]-1,3-dioxolan-2-one
CID 101034303
4-(iodomethyl)-1,3-dioxan-2-one
CID 150028577
(5S)-5-(methoxymethyl)-1,3-oxazolidin-2-one;sulfane
CID 157467427
4,5-bis(methoxymethyl)-1,3-dioxolan-2-one
CID 18353942
5-(methoxymethyl)-1,3-dioxan-2-one
CID 138612880
(2-oxo-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 14765868
2,5-bis(methoxymethyl)oxolane
CID 57041378
(6S)-6-(methoxymethyl)oxan-3-one
CID 168908404
4-(2-phenylselanylethyl)-1,3-dioxocan-2-one
CID 10267560
ethane;2-ethyl-6-(methoxymethyl)oxane
CID 145297456
5-(methoxymethyl)-3-[4-(oxan-3-ylmethoxy)phenyl]-1,3-oxazolidin-2-one
CID 24840875
N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride
CID 159720186

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).