(5S)-5-ethyl-5-methyloxepan-2-one

C9H16O2 — CID 10797006

IUPAC(5S)-5-ethyl-5-methyloxepan-2-one
SMILESCC[C@]1(C)CCOC(=O)CC1
InChIInChI=1S/C9H16O2/c1-3-9(2)5-4-8(10)11-7-6-9/h3-7H2,1-2H3/t9-/m0/s1
InChIKeyKILOLLSYXBAFDV-VIFPVBQESA-N
MW156.22 g/mol
LogP2.13
Rot. Bonds1

About (5S)-5-ethyl-5-methyloxepan-2-one

(5S)-5-ethyl-5-methyloxepan-2-one (PubChem CID 10797006) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (5S)-5-ethyl-5-methyloxepan-2-one.

Molecular Properties

Compound Name(5S)-5-ethyl-5-methyloxepan-2-one
PubChem CID10797006
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(5S)-5-ethyl-5-methyloxepan-2-one
SMILESCC[C@]1(C)CCOC(=O)CC1
InChIInChI=1S/C9H16O2/c1-3-9(2)5-4-8(10)11-7-6-9/h3-7H2,1-2H3/t9-/m0/s1
InChIKeyKILOLLSYXBAFDV-VIFPVBQESA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-methyloxepan-2-one?
The IUPAC name of (5S)-5-ethyl-5-methyloxepan-2-one (CID 10797006) is (5S)-5-ethyl-5-methyloxepan-2-one.
What is the SMILES notation for (5S)-5-ethyl-5-methyloxepan-2-one?
The canonical SMILES for (5S)-5-ethyl-5-methyloxepan-2-one is CC[C@]1(C)CCOC(=O)CC1.
What is the InChIKey of (5S)-5-ethyl-5-methyloxepan-2-one?
The InChIKey is KILOLLSYXBAFDV-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16O2/c1-3-9(2)5-4-8(10)11-7-6-9/h3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (5S)-5-ethyl-5-methyloxepan-2-one?
(5S)-5-ethyl-5-methyloxepan-2-one has a molecular weight of 156.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-5-methyloxepan-2-one is sourced from PubChem (CID 10797006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).