6-acetylcyclohept-5-ene-1,4-dione

C9H10O3 — CID 11052011

IUPAC6-acetylcyclohept-5-ene-1,4-dione
SMILESCC(=O)C1=CC(=O)CCC(=O)C1
InChIInChI=1S/C9H10O3/c1-6(10)7-4-8(11)2-3-9(12)5-7/h4H,2-3,5H2,1H3
InChIKeyMKDKHDHQBZKCAO-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.82
Rot. Bonds1

About 6-acetylcyclohept-5-ene-1,4-dione

6-acetylcyclohept-5-ene-1,4-dione (PubChem CID 11052011) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 6-acetylcyclohept-5-ene-1,4-dione.

Molecular Properties

Compound Name6-acetylcyclohept-5-ene-1,4-dione
PubChem CID11052011
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name6-acetylcyclohept-5-ene-1,4-dione
SMILESCC(=O)C1=CC(=O)CCC(=O)C1
InChIInChI=1S/C9H10O3/c1-6(10)7-4-8(11)2-3-9(12)5-7/h4H,2-3,5H2,1H3
InChIKeyMKDKHDHQBZKCAO-UHFFFAOYSA-N
XLogP0.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetylcyclohept-5-ene-1,4-dione?
The IUPAC name of 6-acetylcyclohept-5-ene-1,4-dione (CID 11052011) is 6-acetylcyclohept-5-ene-1,4-dione.
What is the SMILES notation for 6-acetylcyclohept-5-ene-1,4-dione?
The canonical SMILES for 6-acetylcyclohept-5-ene-1,4-dione is CC(=O)C1=CC(=O)CCC(=O)C1.
What is the InChIKey of 6-acetylcyclohept-5-ene-1,4-dione?
The InChIKey is MKDKHDHQBZKCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6(10)7-4-8(11)2-3-9(12)5-7/h4H,2-3,5H2,1H3.
What are the key properties of 6-acetylcyclohept-5-ene-1,4-dione?
6-acetylcyclohept-5-ene-1,4-dione has a molecular weight of 166.18 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetylcyclohept-5-ene-1,4-dione is sourced from PubChem (CID 11052011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).