2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione

C12H14Br2O3 — CID 53473723

IUPAC2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Br)C(=O)C(Br)=C(CCC(C)(C)O)C1=O
InChIInChI=1S/C12H14Br2O3/c1-6-8(13)11(16)9(14)7(10(6)15)4-5-12(2,3)17/h17H,4-5H2,1-3H3
InChIKeyVLXYZOSFALCCCN-UHFFFAOYSA-N
MW366.05 g/mol
LogP3.01
Rot. Bonds3

About 2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione

2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 53473723) has the molecular formula C12H14Br2O3 and a molecular weight of 366.05 g/mol. Its IUPAC name is 2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID53473723
Molecular FormulaC12H14Br2O3
Molecular Weight366.05 g/mol
Exact Mass363.93
IUPAC Name2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Br)C(=O)C(Br)=C(CCC(C)(C)O)C1=O
InChIInChI=1S/C12H14Br2O3/c1-6-8(13)11(16)9(14)7(10(6)15)4-5-12(2,3)17/h17H,4-5H2,1-3H3
InChIKeyVLXYZOSFALCCCN-UHFFFAOYSA-N
XLogP3.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.05
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione (CID 53473723) is 2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=C(Br)C(=O)C(Br)=C(CCC(C)(C)O)C1=O.
What is the InChIKey of 2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VLXYZOSFALCCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O3/c1-6-8(13)11(16)9(14)7(10(6)15)4-5-12(2,3)17/h17H,4-5H2,1-3H3.
What are the key properties of 2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione?
2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 366.05 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-3-(3-hydroxy-3-methylbutyl)-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 53473723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).