(2-acetyl-3-oxocyclohexen-1-yl) acetate

C10H12O4 — CID 101237580

IUPAC(2-acetyl-3-oxocyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(C(C)=O)C(=O)CCC1
InChIInChI=1S/C10H12O4/c1-6(11)10-8(13)4-3-5-9(10)14-7(2)12/h3-5H2,1-2H3
InChIKeyKGECVNWAOMAWQD-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.15
Rot. Bonds2

About (2-acetyl-3-oxocyclohexen-1-yl) acetate

(2-acetyl-3-oxocyclohexen-1-yl) acetate (PubChem CID 101237580) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (2-acetyl-3-oxocyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(2-acetyl-3-oxocyclohexen-1-yl) acetate
PubChem CID101237580
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(2-acetyl-3-oxocyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(C(C)=O)C(=O)CCC1
InChIInChI=1S/C10H12O4/c1-6(11)10-8(13)4-3-5-9(10)14-7(2)12/h3-5H2,1-2H3
InChIKeyKGECVNWAOMAWQD-UHFFFAOYSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-oxocyclohexen-1-yl) acetate?
The IUPAC name of (2-acetyl-3-oxocyclohexen-1-yl) acetate (CID 101237580) is (2-acetyl-3-oxocyclohexen-1-yl) acetate.
What is the SMILES notation for (2-acetyl-3-oxocyclohexen-1-yl) acetate?
The canonical SMILES for (2-acetyl-3-oxocyclohexen-1-yl) acetate is CC(=O)OC1=C(C(C)=O)C(=O)CCC1.
What is the InChIKey of (2-acetyl-3-oxocyclohexen-1-yl) acetate?
The InChIKey is KGECVNWAOMAWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6(11)10-8(13)4-3-5-9(10)14-7(2)12/h3-5H2,1-2H3.
What are the key properties of (2-acetyl-3-oxocyclohexen-1-yl) acetate?
(2-acetyl-3-oxocyclohexen-1-yl) acetate has a molecular weight of 196.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3-oxocyclohexen-1-yl) acetate is sourced from PubChem (CID 101237580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).