6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one

C12H12O4 — CID 67864868

IUPAC6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one
SMILESO=C1C=CC(C(=O)C2CCCC(=O)O2)=CC1
InChIInChI=1S/C12H12O4/c13-9-6-4-8(5-7-9)12(15)10-2-1-3-11(14)16-10/h4-6,10H,1-3,7H2
InChIKeyLFHMNHUXGLNPBG-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.11
Rot. Bonds2

About 6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one

6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one (PubChem CID 67864868) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one.

Molecular Properties

Compound Name6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one
PubChem CID67864868
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one
SMILESO=C1C=CC(C(=O)C2CCCC(=O)O2)=CC1
InChIInChI=1S/C12H12O4/c13-9-6-4-8(5-7-9)12(15)10-2-1-3-11(14)16-10/h4-6,10H,1-3,7H2
InChIKeyLFHMNHUXGLNPBG-UHFFFAOYSA-N
XLogP1.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one?
The IUPAC name of 6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one (CID 67864868) is 6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one.
What is the SMILES notation for 6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one?
The canonical SMILES for 6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one is O=C1C=CC(C(=O)C2CCCC(=O)O2)=CC1.
What is the InChIKey of 6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one?
The InChIKey is LFHMNHUXGLNPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c13-9-6-4-8(5-7-9)12(15)10-2-1-3-11(14)16-10/h4-6,10H,1-3,7H2.
What are the key properties of 6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one?
6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one has a molecular weight of 220.22 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one is sourced from PubChem (CID 67864868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).