3-methyl-1,4-dioxepan-2-one

C6H10O3 — CID 71370460

IUPAC3-methyl-1,4-dioxepan-2-one
SMILESCC1OCCCOC1=O
InChIInChI=1S/C6H10O3/c1-5-6(7)9-4-2-3-8-5/h5H,2-4H2,1H3
InChIKeyOXPPJEYICWLSLV-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.34
Rot. Bonds

About 3-methyl-1,4-dioxepan-2-one

3-methyl-1,4-dioxepan-2-one (PubChem CID 71370460) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 3-methyl-1,4-dioxepan-2-one.

Molecular Properties

Compound Name3-methyl-1,4-dioxepan-2-one
PubChem CID71370460
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name3-methyl-1,4-dioxepan-2-one
SMILESCC1OCCCOC1=O
InChIInChI=1S/C6H10O3/c1-5-6(7)9-4-2-3-8-5/h5H,2-4H2,1H3
InChIKeyOXPPJEYICWLSLV-UHFFFAOYSA-N
XLogP0.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-dioxepan-2-one?
The IUPAC name of 3-methyl-1,4-dioxepan-2-one (CID 71370460) is 3-methyl-1,4-dioxepan-2-one.
What is the SMILES notation for 3-methyl-1,4-dioxepan-2-one?
The canonical SMILES for 3-methyl-1,4-dioxepan-2-one is CC1OCCCOC1=O.
What is the InChIKey of 3-methyl-1,4-dioxepan-2-one?
The InChIKey is OXPPJEYICWLSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-5-6(7)9-4-2-3-8-5/h5H,2-4H2,1H3.
What are the key properties of 3-methyl-1,4-dioxepan-2-one?
3-methyl-1,4-dioxepan-2-one has a molecular weight of 130.14 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-dioxepan-2-one is sourced from PubChem (CID 71370460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).