5,5-dimethyloxepan-2-one

C8H14O2 — CID 15742958

IUPAC5,5-dimethyloxepan-2-one
SMILESCC1(C)CCOC(=O)CC1
InChIInChI=1S/C8H14O2/c1-8(2)4-3-7(9)10-6-5-8/h3-6H2,1-2H3
InChIKeyDZFRTIRBQOOHKT-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.74
Rot. Bonds

About 5,5-dimethyloxepan-2-one

5,5-dimethyloxepan-2-one (PubChem CID 15742958) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 5,5-dimethyloxepan-2-one.

Molecular Properties

Compound Name5,5-dimethyloxepan-2-one
PubChem CID15742958
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name5,5-dimethyloxepan-2-one
SMILESCC1(C)CCOC(=O)CC1
InChIInChI=1S/C8H14O2/c1-8(2)4-3-7(9)10-6-5-8/h3-6H2,1-2H3
InChIKeyDZFRTIRBQOOHKT-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyloxepan-2-one?
The IUPAC name of 5,5-dimethyloxepan-2-one (CID 15742958) is 5,5-dimethyloxepan-2-one.
What is the SMILES notation for 5,5-dimethyloxepan-2-one?
The canonical SMILES for 5,5-dimethyloxepan-2-one is CC1(C)CCOC(=O)CC1.
What is the InChIKey of 5,5-dimethyloxepan-2-one?
The InChIKey is DZFRTIRBQOOHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-8(2)4-3-7(9)10-6-5-8/h3-6H2,1-2H3.
What are the key properties of 5,5-dimethyloxepan-2-one?
5,5-dimethyloxepan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyloxepan-2-one is sourced from PubChem (CID 15742958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).