1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone

C9H12O3 — CID 70053653

IUPAC1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=CC(O)(C(C)=O)CC=C1
InChIInChI=1S/C9H12O3/c1-7(10)9(11)5-3-4-8(6-9)12-2/h3-4,6,11H,5H2,1-2H3
InChIKeyGEHDWUOZRQZNJH-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.80
Rot. Bonds2

About 1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone

1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 70053653) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID70053653
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=CC(O)(C(C)=O)CC=C1
InChIInChI=1S/C9H12O3/c1-7(10)9(11)5-3-4-8(6-9)12-2/h3-4,6,11H,5H2,1-2H3
InChIKeyGEHDWUOZRQZNJH-UHFFFAOYSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone (CID 70053653) is 1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone is COC1=CC(O)(C(C)=O)CC=C1.
What is the InChIKey of 1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is GEHDWUOZRQZNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(10)9(11)5-3-4-8(6-9)12-2/h3-4,6,11H,5H2,1-2H3.
What are the key properties of 1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone?
1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 168.19 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 70053653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).