2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione

C11H12O3 — CID 141220160

IUPAC2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)CCOC1=CC(=O)C=CC1=O
InChIInChI=1S/C11H12O3/c1-8(2)5-6-14-11-7-9(12)3-4-10(11)13/h3-4,7H,1,5-6H2,2H3
InChIKeyAZDASDWUIDNXCE-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.56
Rot. Bonds4

About 2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione

2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione (PubChem CID 141220160) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione
PubChem CID141220160
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)CCOC1=CC(=O)C=CC1=O
InChIInChI=1S/C11H12O3/c1-8(2)5-6-14-11-7-9(12)3-4-10(11)13/h3-4,7H,1,5-6H2,2H3
InChIKeyAZDASDWUIDNXCE-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.56
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione (CID 141220160) is 2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione is C=C(C)CCOC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AZDASDWUIDNXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(2)5-6-14-11-7-9(12)3-4-10(11)13/h3-4,7H,1,5-6H2,2H3.
What are the key properties of 2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione?
2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 192.21 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enoxy)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 141220160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).