(7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione

C10H12O4 — CID 5383678

IUPAC(7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione
SMILESCC(=O)C1CCCC(=O)/C=C/C(=O)O1
InChIInChI=1S/C10H12O4/c1-7(11)9-4-2-3-8(12)5-6-10(13)14-9/h5-6,9H,2-4H2,1H3/b6-5+
InChIKeyZZNRQUMEJUAXMD-AATRIKPKSA-N
MW196.20 g/mol
LogP0.80
Rot. Bonds1

About (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione

(7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione (PubChem CID 5383678) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione.

Molecular Properties

Compound Name(7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione
PubChem CID5383678
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione
SMILESCC(=O)C1CCCC(=O)/C=C/C(=O)O1
InChIInChI=1S/C10H12O4/c1-7(11)9-4-2-3-8(12)5-6-10(13)14-9/h5-6,9H,2-4H2,1H3/b6-5+
InChIKeyZZNRQUMEJUAXMD-AATRIKPKSA-N
XLogP0.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Patulolide A
CID 6438683
Patulolide B
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CID 56667024
[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate
CID 56683920
(2R)-2-(4-oxopentyl)-2,3-dihydropyran-6-one
CID 10559339
2-(4-Oxopentyl)-2,3-dihydropyran-6-one
CID 85185627
2-Acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione
CID 301804
(4-Oxocyclohept-2-en-1-yl) acetate
CID 14379679
(3Z)-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 11127536
(3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 11769751
1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate
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ethyl (E)-11-acetyloxy-4-oxododec-2-enoate
CID 14166017

Frequently Asked Questions

What is the IUPAC name of (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione?
The IUPAC name of (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione (CID 5383678) is (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione.
What is the SMILES notation for (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione?
The canonical SMILES for (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione is CC(=O)C1CCCC(=O)/C=C/C(=O)O1.
What is the InChIKey of (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione?
The InChIKey is ZZNRQUMEJUAXMD-AATRIKPKSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(11)9-4-2-3-8(12)5-6-10(13)14-9/h5-6,9H,2-4H2,1H3/b6-5+.
What are the key properties of (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione?
(7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione has a molecular weight of 196.20 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione is sourced from PubChem (CID 5383678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).