3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C11H14O4 — CID 138984941

IUPAC3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C(C)C)=C(OC)C1=O
InChIInChI=1S/C11H14O4/c1-6(2)9-7(12)5-8(14-3)10(13)11(9)15-4/h5-6H,1-4H3
InChIKeyHYNYNTRMBWZBJS-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.23
Rot. Bonds3

About 3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 138984941) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID138984941
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C(C)C)=C(OC)C1=O
InChIInChI=1S/C11H14O4/c1-6(2)9-7(12)5-8(14-3)10(13)11(9)15-4/h5-6H,1-4H3
InChIKeyHYNYNTRMBWZBJS-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 138984941) is 3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(C(C)C)=C(OC)C1=O.
What is the InChIKey of 3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is HYNYNTRMBWZBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-6(2)9-7(12)5-8(14-3)10(13)11(9)15-4/h5-6H,1-4H3.
What are the key properties of 3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 210.23 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 138984941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).