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

C12H16O5 — CID 71336521

IUPAC2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCOC1=C(OC)C(=O)C(OC)=CC1=O
InChIInChI=1S/C12H16O5/c1-4-5-6-17-11-8(13)7-9(15-2)10(14)12(11)16-3/h7H,4-6H2,1-3H3
InChIKeySQRMCXRQFCJUPV-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.34
Rot. Bonds6

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

2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 71336521) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID71336521
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCOC1=C(OC)C(=O)C(OC)=CC1=O
InChIInChI=1S/C12H16O5/c1-4-5-6-17-11-8(13)7-9(15-2)10(14)12(11)16-3/h7H,4-6H2,1-3H3
InChIKeySQRMCXRQFCJUPV-UHFFFAOYSA-N
XLogP1.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dimethoxy-1,4-Benzoquinone
CID 68262
2,5-Dimethoxy-2,5-cyclohexadiene-1,4-dione
CID 101405
2,3-Dimethoxy-p-benzoquinone
CID 76565
p-Benzoquinone, trimethoxy-
CID 238795
2-Methyl-4-oxo-4H-pyran-3-yl acetate
CID 120048
Zanthopyranone
CID 10419590
2,5-Diethoxycyclohexa-2,5-diene-1,4-dione
CID 292230
2-Ethoxycyclohexa-2,5-diene-1,4-dione
CID 5314264
Diathoxychinon
CID 129629889
2,5,8,11,14-Pentaoxabicyclo[13.4.0]nonadeca-15(1),17-diene-16,19-dione
CID 10756476
5-Ethoxy-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 85574272
2-Acetoxy-3,6-dimethoxy-1,4-benzoquinone
CID 129864197

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 71336521) is 2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione is CCCCOC1=C(OC)C(=O)C(OC)=CC1=O.
What is the InChIKey of 2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is SQRMCXRQFCJUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-5-6-17-11-8(13)7-9(15-2)10(14)12(11)16-3/h7H,4-6H2,1-3H3.
What are the key properties of 2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 240.25 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71336521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).