6,6-dimethoxycyclohexa-2,4-dien-1-one

C8H9O3+ — CID 135032570

IUPAC6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C[C+]=CC1=O
InChIInChI=1S/C8H9O3/c1-10-8(11-2)6-4-3-5-7(8)9/h4-6H,1-2H3/q+1
InChIKeyPZXFVOXTJOBNOO-UHFFFAOYSA-N
MW153.16 g/mol
LogP0.47
Rot. Bonds2

About 6,6-dimethoxycyclohexa-2,4-dien-1-one

6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 135032570) has the molecular formula C8H9O3+ and a molecular weight of 153.16 g/mol. Its IUPAC name is 6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID135032570
Molecular FormulaC8H9O3+
Molecular Weight153.16 g/mol
Exact Mass153.05
IUPAC Name6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C[C+]=CC1=O
InChIInChI=1S/C8H9O3/c1-10-8(11-2)6-4-3-5-7(8)9/h4-6H,1-2H3/q+1
InChIKeyPZXFVOXTJOBNOO-UHFFFAOYSA-N
XLogP0.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 135032570) is 6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 6,6-dimethoxycyclohexa-2,4-dien-1-one is COC1(OC)C=C[C+]=CC1=O.
What is the InChIKey of 6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is PZXFVOXTJOBNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O3/c1-10-8(11-2)6-4-3-5-7(8)9/h4-6H,1-2H3/q+1.
What are the key properties of 6,6-dimethoxycyclohexa-2,4-dien-1-one?
6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 153.16 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135032570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).