5,5-diethyloxepan-2-one

C10H18O2 — CID 10678753

IUPAC5,5-diethyloxepan-2-one
SMILESCCC1(CC)CCOC(=O)CC1
InChIInChI=1S/C10H18O2/c1-3-10(4-2)6-5-9(11)12-8-7-10/h3-8H2,1-2H3
InChIKeyFOKIEWCHRJFYOM-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.52
Rot. Bonds2

About 5,5-diethyloxepan-2-one

5,5-diethyloxepan-2-one (PubChem CID 10678753) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5,5-diethyloxepan-2-one.

Molecular Properties

Compound Name5,5-diethyloxepan-2-one
PubChem CID10678753
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5,5-diethyloxepan-2-one
SMILESCCC1(CC)CCOC(=O)CC1
InChIInChI=1S/C10H18O2/c1-3-10(4-2)6-5-9(11)12-8-7-10/h3-8H2,1-2H3
InChIKeyFOKIEWCHRJFYOM-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyloxepan-2-one?
The IUPAC name of 5,5-diethyloxepan-2-one (CID 10678753) is 5,5-diethyloxepan-2-one.
What is the SMILES notation for 5,5-diethyloxepan-2-one?
The canonical SMILES for 5,5-diethyloxepan-2-one is CCC1(CC)CCOC(=O)CC1.
What is the InChIKey of 5,5-diethyloxepan-2-one?
The InChIKey is FOKIEWCHRJFYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-10(4-2)6-5-9(11)12-8-7-10/h3-8H2,1-2H3.
What are the key properties of 5,5-diethyloxepan-2-one?
5,5-diethyloxepan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyloxepan-2-one is sourced from PubChem (CID 10678753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).