2,4-dimethyloxepan-3-one

C8H14O2 — CID 19870825

IUPAC2,4-dimethyloxepan-3-one
SMILESCC1CCCOC(C)C1=O
InChIInChI=1S/C8H14O2/c1-6-4-3-5-10-7(2)8(6)9/h6-7H,3-5H2,1-2H3
InChIKeyIGJWDLCATDTKGU-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.39
Rot. Bonds

About 2,4-dimethyloxepan-3-one

2,4-dimethyloxepan-3-one (PubChem CID 19870825) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2,4-dimethyloxepan-3-one.

Molecular Properties

Compound Name2,4-dimethyloxepan-3-one
PubChem CID19870825
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2,4-dimethyloxepan-3-one
SMILESCC1CCCOC(C)C1=O
InChIInChI=1S/C8H14O2/c1-6-4-3-5-10-7(2)8(6)9/h6-7H,3-5H2,1-2H3
InChIKeyIGJWDLCATDTKGU-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyloxepan-3-one?
The IUPAC name of 2,4-dimethyloxepan-3-one (CID 19870825) is 2,4-dimethyloxepan-3-one.
What is the SMILES notation for 2,4-dimethyloxepan-3-one?
The canonical SMILES for 2,4-dimethyloxepan-3-one is CC1CCCOC(C)C1=O.
What is the InChIKey of 2,4-dimethyloxepan-3-one?
The InChIKey is IGJWDLCATDTKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-6-4-3-5-10-7(2)8(6)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,4-dimethyloxepan-3-one?
2,4-dimethyloxepan-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyloxepan-3-one is sourced from PubChem (CID 19870825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).