1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone

C10H12O3 — CID 175344274

IUPAC1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=CCC(O)(C(C)=O)C=C1
InChIInChI=1S/C10H12O3/c1-7(11)9-3-5-10(13,6-4-9)8(2)12/h3-5,13H,6H2,1-2H3
InChIKeyYFJASSPUPRKIFV-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.78
Rot. Bonds2

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

1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 175344274) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone
PubChem CID175344274
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=CCC(O)(C(C)=O)C=C1
InChIInChI=1S/C10H12O3/c1-7(11)9-3-5-10(13,6-4-9)8(2)12/h3-5,13H,6H2,1-2H3
InChIKeyYFJASSPUPRKIFV-UHFFFAOYSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone (CID 175344274) is 1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone is CC(=O)C1=CCC(O)(C(C)=O)C=C1.
What is the InChIKey of 1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is YFJASSPUPRKIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(11)9-3-5-10(13,6-4-9)8(2)12/h3-5,13H,6H2,1-2H3.
What are the key properties of 1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone?
1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 180.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-4-hydroxycyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 175344274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).