3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

C12H16O4 — CID 118733914

IUPAC3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-4-5-6-8-11(14)10(15-2)7-9(13)12(8)16-3/h7H,4-6H2,1-3H3
InChIKeyARBMMYGNKUVJDB-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds5

About 3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 118733914) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID118733914
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-4-5-6-8-11(14)10(15-2)7-9(13)12(8)16-3/h7H,4-6H2,1-3H3
InChIKeyARBMMYGNKUVJDB-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 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 ≤ 51.76
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-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 118733914) is 3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is CCCCC1=C(OC)C(=O)C=C(OC)C1=O.
What is the InChIKey of 3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is ARBMMYGNKUVJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-6-8-11(14)10(15-2)7-9(13)12(8)16-3/h7H,4-6H2,1-3H3.
What are the key properties of 3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 224.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118733914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).