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

C10H12O4 — CID 11183187

IUPAC4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C(C)=O)C=CC1=O
InChIInChI=1S/C10H12O4/c1-7(11)8-4-5-9(12)10(6-8,13-2)14-3/h4-6H,1-3H3
InChIKeyOGMRQCSZNMCBMR-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.63
Rot. Bonds3

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

4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 11183187) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID11183187
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C(C)=O)C=CC1=O
InChIInChI=1S/C10H12O4/c1-7(11)8-4-5-9(12)10(6-8,13-2)14-3/h4-6H,1-3H3
InChIKeyOGMRQCSZNMCBMR-UHFFFAOYSA-N
XLogP0.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 11183187) is 4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one is COC1(OC)C=C(C(C)=O)C=CC1=O.
What is the InChIKey of 4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is OGMRQCSZNMCBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(11)8-4-5-9(12)10(6-8,13-2)14-3/h4-6H,1-3H3.
What are the key properties of 4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one?
4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 196.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11183187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).