4,4,6-trimethyloxepan-2-one

C9H16O2 — CID 10909815

IUPAC4,4,6-trimethyloxepan-2-one
SMILESCC1COC(=O)CC(C)(C)C1
InChIInChI=1S/C9H16O2/c1-7-4-9(2,3)5-8(10)11-6-7/h7H,4-6H2,1-3H3
InChIKeySHDLPQHFZRTKBH-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.99
Rot. Bonds

About 4,4,6-trimethyloxepan-2-one

4,4,6-trimethyloxepan-2-one (PubChem CID 10909815) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4,4,6-trimethyloxepan-2-one.

Molecular Properties

Compound Name4,4,6-trimethyloxepan-2-one
PubChem CID10909815
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4,4,6-trimethyloxepan-2-one
SMILESCC1COC(=O)CC(C)(C)C1
InChIInChI=1S/C9H16O2/c1-7-4-9(2,3)5-8(10)11-6-7/h7H,4-6H2,1-3H3
InChIKeySHDLPQHFZRTKBH-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyloxepan-2-one?
The IUPAC name of 4,4,6-trimethyloxepan-2-one (CID 10909815) is 4,4,6-trimethyloxepan-2-one.
What is the SMILES notation for 4,4,6-trimethyloxepan-2-one?
The canonical SMILES for 4,4,6-trimethyloxepan-2-one is CC1COC(=O)CC(C)(C)C1.
What is the InChIKey of 4,4,6-trimethyloxepan-2-one?
The InChIKey is SHDLPQHFZRTKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-4-9(2,3)5-8(10)11-6-7/h7H,4-6H2,1-3H3.
What are the key properties of 4,4,6-trimethyloxepan-2-one?
4,4,6-trimethyloxepan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyloxepan-2-one is sourced from PubChem (CID 10909815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).