[1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate

C10H12O4 — CID 13456264

IUPAC[1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(CCO)C=CC=CC1=O
InChIInChI=1S/C10H12O4/c1-8(12)14-10(6-7-11)5-3-2-4-9(10)13/h2-5,11H,6-7H2,1H3
InChIKeyZIENRIPBXSFYRJ-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.37
Rot. Bonds3

About [1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate

[1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 13456264) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID13456264
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name[1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(CCO)C=CC=CC1=O
InChIInChI=1S/C10H12O4/c1-8(12)14-10(6-7-11)5-3-2-4-9(10)13/h2-5,11H,6-7H2,1H3
InChIKeyZIENRIPBXSFYRJ-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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Related Compounds

(1R,5S)-5-Hydroxy-4-oxocyclohex-2-en-1-yl acetate
CID 135026307
[(5S)-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135026380
(1S,5S)-5-Hydroxy-4-oxocyclohex-2-en-1-yl acetate
CID 135042952
[1-(3-Hydroxypropyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587087
6-Acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 67650848
(3-Hydroxy-4-oxohept-5-enyl) prop-2-enoate
CID 173366496
6-(2-Hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one
CID 173392890
6-Ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 174450995
(1-Hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 174742052
2-(2,6,6-Trimethyl-3-oxopyran-2-yl)ethyl acetate
CID 11831114
[1-(2-Formyloxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587085
[3-Tert-butyl-1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21598736

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 13456264) is [1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate is CC(=O)OC1(CCO)C=CC=CC1=O.
What is the InChIKey of [1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is ZIENRIPBXSFYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-8(12)14-10(6-7-11)5-3-2-4-9(10)13/h2-5,11H,6-7H2,1H3.
What are the key properties of [1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] 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 [1-(2-hydroxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 13456264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).