5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

C13H18O3 — CID 70983615

IUPAC5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(C)O)=CC1=O
InChIInChI=1S/C13H18O3/c1-8-9(2)12(15)10(7-11(8)14)5-6-13(3,4)16/h7,16H,5-6H2,1-4H3
InChIKeyLBZSZLHFDNYGHB-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.95
Rot. Bonds3

About 5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 70983615) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID70983615
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(C)O)=CC1=O
InChIInChI=1S/C13H18O3/c1-8-9(2)12(15)10(7-11(8)14)5-6-13(3,4)16/h7,16H,5-6H2,1-4H3
InChIKeyLBZSZLHFDNYGHB-UHFFFAOYSA-N
XLogP1.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (CID 70983615) is 5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)(C)O)=CC1=O.
What is the InChIKey of 5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LBZSZLHFDNYGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-9(2)12(15)10(7-11(8)14)5-6-13(3,4)16/h7,16H,5-6H2,1-4H3.
What are the key properties of 5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 222.28 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-3-methylbutyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70983615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).