3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one

C12H14O4 — CID 132566490

IUPAC3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one
SMILESCC1=CC=C(CC2CCOC2=O)C(=O)OC1
InChIInChI=1S/C12H14O4/c1-8-2-3-9(12(14)16-7-8)6-10-4-5-15-11(10)13/h2-3,10H,4-7H2,1H3
InChIKeyPRXUROGWHNGIOJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.37
Rot. Bonds2

About 3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one

3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one (PubChem CID 132566490) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one.

Molecular Properties

Compound Name3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one
PubChem CID132566490
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one
SMILESCC1=CC=C(CC2CCOC2=O)C(=O)OC1
InChIInChI=1S/C12H14O4/c1-8-2-3-9(12(14)16-7-8)6-10-4-5-15-11(10)13/h2-3,10H,4-7H2,1H3
InChIKeyPRXUROGWHNGIOJ-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one?
The IUPAC name of 3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one (CID 132566490) is 3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one.
What is the SMILES notation for 3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one?
The canonical SMILES for 3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one is CC1=CC=C(CC2CCOC2=O)C(=O)OC1.
What is the InChIKey of 3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one?
The InChIKey is PRXUROGWHNGIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-2-3-9(12(14)16-7-8)6-10-4-5-15-11(10)13/h2-3,10H,4-7H2,1H3.
What are the key properties of 3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one?
3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one has a molecular weight of 222.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one is sourced from PubChem (CID 132566490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).