2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C13H18O3 — CID 13187545

IUPAC2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCO)=C(C)C1=O
InChIInChI=1S/C13H18O3/c1-8-9(2)13(16)11(6-4-5-7-14)10(3)12(8)15/h14H,4-7H2,1-3H3
InChIKeyJJCMVTXJDJQHKA-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.95
Rot. Bonds4

About 2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 13187545) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID13187545
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCO)=C(C)C1=O
InChIInChI=1S/C13H18O3/c1-8-9(2)13(16)11(6-4-5-7-14)10(3)12(8)15/h14H,4-7H2,1-3H3
InChIKeyJJCMVTXJDJQHKA-UHFFFAOYSA-N
XLogP1.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': '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-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 13187545) is 2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCO)=C(C)C1=O.
What is the InChIKey of 2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JJCMVTXJDJQHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-9(2)13(16)11(6-4-5-7-14)10(3)12(8)15/h14H,4-7H2,1-3H3.
What are the key properties of 2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 222.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 13187545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).