5,7-dimethyloxepan-4-one;ethane

C10H20O2 — CID 144788703

IUPAC5,7-dimethyloxepan-4-one;ethane
SMILESCC.CC1CC(C)C(=O)CCO1
InChIInChI=1S/C8H14O2.C2H6/c1-6-5-7(2)10-4-3-8(6)9;1-2/h6-7H,3-5H2,1-2H3;1-2H3
InChIKeyCYMHLZYCQBHKGK-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds

About 5,7-dimethyloxepan-4-one;ethane

5,7-dimethyloxepan-4-one;ethane (PubChem CID 144788703) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 5,7-dimethyloxepan-4-one;ethane.

Molecular Properties

Compound Name5,7-dimethyloxepan-4-one;ethane
PubChem CID144788703
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name5,7-dimethyloxepan-4-one;ethane
SMILESCC.CC1CC(C)C(=O)CCO1
InChIInChI=1S/C8H14O2.C2H6/c1-6-5-7(2)10-4-3-8(6)9;1-2/h6-7H,3-5H2,1-2H3;1-2H3
InChIKeyCYMHLZYCQBHKGK-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyloxepan-4-one;ethane?
The IUPAC name of 5,7-dimethyloxepan-4-one;ethane (CID 144788703) is 5,7-dimethyloxepan-4-one;ethane.
What is the SMILES notation for 5,7-dimethyloxepan-4-one;ethane?
The canonical SMILES for 5,7-dimethyloxepan-4-one;ethane is CC.CC1CC(C)C(=O)CCO1.
What is the InChIKey of 5,7-dimethyloxepan-4-one;ethane?
The InChIKey is CYMHLZYCQBHKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C2H6/c1-6-5-7(2)10-4-3-8(6)9;1-2/h6-7H,3-5H2,1-2H3;1-2H3.
What are the key properties of 5,7-dimethyloxepan-4-one;ethane?
5,7-dimethyloxepan-4-one;ethane has a molecular weight of 172.27 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyloxepan-4-one;ethane is sourced from PubChem (CID 144788703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).