7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one

C10H16O3 — CID 71359561

IUPAC7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one
SMILESCC1CCC(C2(C)CO2)CC(=O)O1
InChIInChI=1S/C10H16O3/c1-7-3-4-8(5-9(11)13-7)10(2)6-12-10/h7-8H,3-6H2,1-2H3
InChIKeyCPOHXRNUHARBNQ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.51
Rot. Bonds1

About 7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one

7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one (PubChem CID 71359561) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one.

Molecular Properties

Compound Name7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one
PubChem CID71359561
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one
SMILESCC1CCC(C2(C)CO2)CC(=O)O1
InChIInChI=1S/C10H16O3/c1-7-3-4-8(5-9(11)13-7)10(2)6-12-10/h7-8H,3-6H2,1-2H3
InChIKeyCPOHXRNUHARBNQ-UHFFFAOYSA-N
XLogP1.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one?
The IUPAC name of 7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one (CID 71359561) is 7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one.
What is the SMILES notation for 7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one?
The canonical SMILES for 7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one is CC1CCC(C2(C)CO2)CC(=O)O1.
What is the InChIKey of 7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one?
The InChIKey is CPOHXRNUHARBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-3-4-8(5-9(11)13-7)10(2)6-12-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one?
7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(2-methyloxiran-2-yl)oxepan-2-one is sourced from PubChem (CID 71359561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).