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

C12H16O3 — CID 10727064

IUPAC2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCO)=C(C)C1=O
InChIInChI=1S/C12H16O3/c1-7-8(2)12(15)10(5-4-6-13)9(3)11(7)14/h13H,4-6H2,1-3H3
InChIKeyGDZGGXXBBFRGFE-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.56
Rot. Bonds3

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

2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10727064) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID10727064
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCO)=C(C)C1=O
InChIInChI=1S/C12H16O3/c1-7-8(2)12(15)10(5-4-6-13)9(3)11(7)14/h13H,4-6H2,1-3H3
InChIKeyGDZGGXXBBFRGFE-UHFFFAOYSA-N
XLogP1.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.56
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 2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 10727064) is 2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCO)=C(C)C1=O.
What is the InChIKey of 2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GDZGGXXBBFRGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-8(2)12(15)10(5-4-6-13)9(3)11(7)14/h13H,4-6H2,1-3H3.
What are the key properties of 2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 208.26 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10727064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).