2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione

C11H14O3 — CID 15657134

IUPAC2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCOC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C11H14O3/c1-3-4-5-14-11-7-9(12)8(2)6-10(11)13/h6-7H,3-5H2,1-2H3
InChIKeyMIBZOFFUGHURFY-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.79
Rot. Bonds4

About 2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione

2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15657134) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID15657134
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCOC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C11H14O3/c1-3-4-5-14-11-7-9(12)8(2)6-10(11)13/h6-7H,3-5H2,1-2H3
InChIKeyMIBZOFFUGHURFY-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione (CID 15657134) is 2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione is CCCCOC1=CC(=O)C(C)=CC1=O.
What is the InChIKey of 2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is MIBZOFFUGHURFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-4-5-14-11-7-9(12)8(2)6-10(11)13/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
2-butoxy-5-methylcyclohexa-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-butoxy-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15657134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).