[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate

C12H16O4 — CID 101237593

IUPAC[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate
SMILESCC(=O)OC(=C(C)C)C1=C(O)CCCC1=O
InChIInChI=1S/C12H16O4/c1-7(2)12(16-8(3)13)11-9(14)5-4-6-10(11)15/h14H,4-6H2,1-3H3
InChIKeyOCNZZXOOIJITAO-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.41
Rot. Bonds2

About [1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate

[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate (PubChem CID 101237593) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate.

Molecular Properties

Compound Name[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate
PubChem CID101237593
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate
SMILESCC(=O)OC(=C(C)C)C1=C(O)CCCC1=O
InChIInChI=1S/C12H16O4/c1-7(2)12(16-8(3)13)11-9(14)5-4-6-10(11)15/h14H,4-6H2,1-3H3
InChIKeyOCNZZXOOIJITAO-UHFFFAOYSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate?
The IUPAC name of [1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate (CID 101237593) is [1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate.
What is the SMILES notation for [1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate?
The canonical SMILES for [1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate is CC(=O)OC(=C(C)C)C1=C(O)CCCC1=O.
What is the InChIKey of [1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate?
The InChIKey is OCNZZXOOIJITAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(2)12(16-8(3)13)11-9(14)5-4-6-10(11)15/h14H,4-6H2,1-3H3.
What are the key properties of [1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate?
[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate has a molecular weight of 224.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methylprop-1-enyl] acetate is sourced from PubChem (CID 101237593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).