1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone

C10H12O4 — CID 20539777

IUPAC1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone
SMILESCC(=O)C1(O)C=CC(O)(C(C)=O)C=C1
InChIInChI=1S/C10H12O4/c1-7(11)9(13)3-5-10(14,6-4-9)8(2)12/h3-6,13-14H,1-2H3
InChIKeyDTZZNINXSVAPLV-UHFFFAOYSA-N
MW196.20 g/mol
LogP-0.25
Rot. Bonds2

About 1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone

1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone (PubChem CID 20539777) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone
PubChem CID20539777
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone
SMILESCC(=O)C1(O)C=CC(O)(C(C)=O)C=C1
InChIInChI=1S/C10H12O4/c1-7(11)9(13)3-5-10(14,6-4-9)8(2)12/h3-6,13-14H,1-2H3
InChIKeyDTZZNINXSVAPLV-UHFFFAOYSA-N
XLogP-0.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone (CID 20539777) is 1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone is CC(=O)C1(O)C=CC(O)(C(C)=O)C=C1.
What is the InChIKey of 1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone?
The InChIKey is DTZZNINXSVAPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(11)9(13)3-5-10(14,6-4-9)8(2)12/h3-6,13-14H,1-2H3.
What are the key properties of 1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone?
1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone has a molecular weight of 196.20 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-dihydroxycyclohexa-2,5-dien-1-yl)ethanone is sourced from PubChem (CID 20539777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).