(8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one

C8H12O2 — CID 13268772

IUPAC(8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one
SMILESO=C1CC/C=C/OCCC1
InChIInChI=1S/C8H12O2/c9-8-4-1-2-6-10-7-3-5-8/h2,6H,1,3-5,7H2/b6-2+
InChIKeyQPBSDHXVVXLPEU-QHHAFSJGSA-N
MW140.18 g/mol
LogP1.66
Rot. Bonds

About (8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one

(8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one (PubChem CID 13268772) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one.

Molecular Properties

Compound Name(8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one
PubChem CID13268772
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one
SMILESO=C1CC/C=C/OCCC1
InChIInChI=1S/C8H12O2/c9-8-4-1-2-6-10-7-3-5-8/h2,6H,1,3-5,7H2/b6-2+
InChIKeyQPBSDHXVVXLPEU-QHHAFSJGSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one?
The IUPAC name of (8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one (CID 13268772) is (8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one.
What is the SMILES notation for (8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one?
The canonical SMILES for (8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one is O=C1CC/C=C/OCCC1.
What is the InChIKey of (8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one?
The InChIKey is QPBSDHXVVXLPEU-QHHAFSJGSA-N. The full InChI is InChI=1S/C8H12O2/c9-8-4-1-2-6-10-7-3-5-8/h2,6H,1,3-5,7H2/b6-2+.
What are the key properties of (8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one?
(8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one has a molecular weight of 140.18 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-3,4,6,7-tetrahydro-2H-oxonin-5-one is sourced from PubChem (CID 13268772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).