1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate

C10H12O4 — CID 101237588

IUPAC1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate
SMILESC=C(OC(C)=O)C1=C(O)CCCC1=O
InChIInChI=1S/C10H12O4/c1-6(14-7(2)11)10-8(12)4-3-5-9(10)13/h12H,1,3-5H2,2H3
InChIKeyJFDKPBJNQPPALN-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.63
Rot. Bonds2

About 1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate

1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate (PubChem CID 101237588) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate.

Molecular Properties

Compound Name1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate
PubChem CID101237588
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate
SMILESC=C(OC(C)=O)C1=C(O)CCCC1=O
InChIInChI=1S/C10H12O4/c1-6(14-7(2)11)10-8(12)4-3-5-9(10)13/h12H,1,3-5H2,2H3
InChIKeyJFDKPBJNQPPALN-UHFFFAOYSA-N
XLogP1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.63
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)ethenyl acetate?
The IUPAC name of 1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate (CID 101237588) is 1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate.
What is the SMILES notation for 1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate?
The canonical SMILES for 1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate is C=C(OC(C)=O)C1=C(O)CCCC1=O.
What is the InChIKey of 1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate?
The InChIKey is JFDKPBJNQPPALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6(14-7(2)11)10-8(12)4-3-5-9(10)13/h12H,1,3-5H2,2H3.
What are the key properties of 1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate?
1-(2-hydroxy-6-oxocyclohexen-1-yl)ethenyl acetate has a molecular weight of 196.20 g/mol, XLogP of 1.63, 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)ethenyl acetate is sourced from PubChem (CID 101237588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).