[3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate

C12H16O4 — CID 154711161

IUPAC[3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate
SMILESCC(=O)CCC1=C(OC(C)=O)CCCC1=O
InChIInChI=1S/C12H16O4/c1-8(13)6-7-10-11(15)4-3-5-12(10)16-9(2)14/h3-7H2,1-2H3
InChIKeyTUCJRXREWSDVDV-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.93
Rot. Bonds4

About [3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate

[3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate (PubChem CID 154711161) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate.

Molecular Properties

Compound Name[3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate
PubChem CID154711161
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate
SMILESCC(=O)CCC1=C(OC(C)=O)CCCC1=O
InChIInChI=1S/C12H16O4/c1-8(13)6-7-10-11(15)4-3-5-12(10)16-9(2)14/h3-7H2,1-2H3
InChIKeyTUCJRXREWSDVDV-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate?
The IUPAC name of [3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate (CID 154711161) is [3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate.
What is the SMILES notation for [3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate?
The canonical SMILES for [3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate is CC(=O)CCC1=C(OC(C)=O)CCCC1=O.
What is the InChIKey of [3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate?
The InChIKey is TUCJRXREWSDVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)6-7-10-11(15)4-3-5-12(10)16-9(2)14/h3-7H2,1-2H3.
What are the key properties of [3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate?
[3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate has a molecular weight of 224.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(3-oxobutyl)cyclohexen-1-yl] acetate is sourced from PubChem (CID 154711161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).