2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate

C10H12O4 — CID 11513925

IUPAC2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate
SMILESCC(=O)OCCC1(O)C=CC(=O)C=C1
InChIInChI=1S/C10H12O4/c1-8(11)14-7-6-10(13)4-2-9(12)3-5-10/h2-5,13H,6-7H2,1H3
InChIKeyOLSBSHYYMNUCIK-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.37
Rot. Bonds3

About 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate

2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate (PubChem CID 11513925) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate
PubChem CID11513925
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate
SMILESCC(=O)OCCC1(O)C=CC(=O)C=C1
InChIInChI=1S/C10H12O4/c1-8(11)14-7-6-10(13)4-2-9(12)3-5-10/h2-5,13H,6-7H2,1H3
InChIKeyOLSBSHYYMNUCIK-UHFFFAOYSA-N
XLogP0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate?
The IUPAC name of 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate (CID 11513925) is 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate.
What is the SMILES notation for 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate?
The canonical SMILES for 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate is CC(=O)OCCC1(O)C=CC(=O)C=C1.
What is the InChIKey of 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate?
The InChIKey is OLSBSHYYMNUCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-8(11)14-7-6-10(13)4-2-9(12)3-5-10/h2-5,13H,6-7H2,1H3.
What are the key properties of 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate?
2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate has a molecular weight of 196.20 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate is sourced from PubChem (CID 11513925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).