2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione

C11H14O3 — CID 10954433

IUPAC2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C11H14O3/c1-3-4-5-8-6-10(13)11(14-2)7-9(8)12/h6-7H,3-5H2,1-2H3
InChIKeyQZGLDYQZORRYNH-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.79
Rot. Bonds4

About 2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione

2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 10954433) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID10954433
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C11H14O3/c1-3-4-5-8-6-10(13)11(14-2)7-9(8)12/h6-7H,3-5H2,1-2H3
InChIKeyQZGLDYQZORRYNH-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Primin
CID 84800
2-Methoxy-5-methyl-1,4-benzoquinone
CID 11958
2-Methoxy-6-Methyl-1,4-Benzoquinone
CID 101355
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
Lztwxxjtdlqtat-uhfffaoysa-
CID 21592367
2,5-Cyclohexadiene-1,4-dione, 2-butyl-6-methoxy-
CID 3017085
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
CID 10902296
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 21587070
2,5-Cyclohexadiene-1,4-dione, 2-heptyl-6-methoxy-
CID 183882
6-Dodecyl-2-methoxy-1,4-benzoquinone
CID 193384
3-Butyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733914
2-Decyl-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 10084963

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 10954433) is 2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione is CCCCC1=CC(=O)C(OC)=CC1=O.
What is the InChIKey of 2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is QZGLDYQZORRYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-4-5-8-6-10(13)11(14-2)7-9(8)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 194.23 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10954433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).