2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one

C12H16O4 — CID 100982210

IUPAC2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one
SMILESC=CCOC1(OC)C=C(C)C=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-5-6-16-12(15-4)8-9(2)7-10(14-3)11(12)13/h5,7-8H,1,6H2,2-4H3
InChIKeyBOOLWNOTAJVQEG-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.59
Rot. Bonds5

About 2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one

2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one (PubChem CID 100982210) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one
PubChem CID100982210
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one
SMILESC=CCOC1(OC)C=C(C)C=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-5-6-16-12(15-4)8-9(2)7-10(14-3)11(12)13/h5,7-8H,1,6H2,2-4H3
InChIKeyBOOLWNOTAJVQEG-UHFFFAOYSA-N
XLogP1.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one (CID 100982210) is 2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one is C=CCOC1(OC)C=C(C)C=C(OC)C1=O.
What is the InChIKey of 2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one?
The InChIKey is BOOLWNOTAJVQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-6-16-12(15-4)8-9(2)7-10(14-3)11(12)13/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one?
2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one has a molecular weight of 224.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-methyl-6-prop-2-enoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 100982210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).