6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one

C11H14O3 — CID 11052517

IUPAC6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1=CC(OC)(OC)C(=O)C=C1
InChIInChI=1S/C11H14O3/c1-4-5-9-6-7-10(12)11(8-9,13-2)14-3/h4,6-8H,1,5H2,2-3H3
InChIKeyGDIWCIHDSMOYGZ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.62
Rot. Bonds4

About 6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one

6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one (PubChem CID 11052517) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one
PubChem CID11052517
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1=CC(OC)(OC)C(=O)C=C1
InChIInChI=1S/C11H14O3/c1-4-5-9-6-7-10(12)11(8-9,13-2)14-3/h4,6-8H,1,5H2,2-3H3
InChIKeyGDIWCIHDSMOYGZ-UHFFFAOYSA-N
XLogP1.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Cyclohexadien-1-one, 4,4-dimethoxy-3-methyl-
CID 586404
3-Fluoro-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 134863174
4-Bromo-6,6-dimethoxy-2-methylcyclohexa-2,4-dien-1-one
CID 15830499
4-Bromo-6,6-dimethoxy-3-methylcyclohexa-2,4-dien-1-one
CID 15830507
4-Bromo-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 71360692
4,4-Dimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 12488286
Dimethyloxycyclohexadien-on
CID 15401617
6-Methoxycyclohexa-2,4-dienone
CID 20030810
Methyl-4-Benzonat
CID 21909942
3h-Vanilline
CID 57518762
6,6-Diacetoxy-4-methyl-2,4-cyclohexadienone
CID 85980190
p-Methoxy anis-aldehyde
CID 88258911

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one (CID 11052517) is 6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one is C=CCC1=CC(OC)(OC)C(=O)C=C1.
What is the InChIKey of 6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one?
The InChIKey is GDIWCIHDSMOYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-4-5-9-6-7-10(12)11(8-9,13-2)14-3/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one?
6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one has a molecular weight of 194.23 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11052517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).