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

C9H12O3 — CID 19350669

IUPAC1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=C(O)CCC(C(C)=O)=C1
InChIInChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h5,11H,3-4H2,1-2H3
InChIKeyWTJAUCORQIRQNI-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.71
Rot. Bonds2

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

1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 19350669) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone
PubChem CID19350669
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=C(O)CCC(C(C)=O)=C1
InChIInChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h5,11H,3-4H2,1-2H3
InChIKeyWTJAUCORQIRQNI-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone (CID 19350669) is 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone is COC1=C(O)CCC(C(C)=O)=C1.
What is the InChIKey of 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is WTJAUCORQIRQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h5,11H,3-4H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone?
1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 168.19 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 19350669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).