2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C17H24O5 — CID 56984546

IUPAC2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC(O)C2(C)COC(C)(C)O2)=C(C)C1=O
InChIInChI=1S/C17H24O5/c1-9-10(2)15(20)12(11(3)14(9)19)7-13(18)17(6)8-21-16(4,5)22-17/h13,18H,7-8H2,1-6H3
InChIKeyXDXSYCPDYKPDFG-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.08
Rot. Bonds3

About 2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 56984546) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID56984546
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC(O)C2(C)COC(C)(C)O2)=C(C)C1=O
InChIInChI=1S/C17H24O5/c1-9-10(2)15(20)12(11(3)14(9)19)7-13(18)17(6)8-21-16(4,5)22-17/h13,18H,7-8H2,1-6H3
InChIKeyXDXSYCPDYKPDFG-UHFFFAOYSA-N
XLogP2.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 56984546) is 2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC(O)C2(C)COC(C)(C)O2)=C(C)C1=O.
What is the InChIKey of 2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XDXSYCPDYKPDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-9-10(2)15(20)12(11(3)14(9)19)7-13(18)17(6)8-21-16(4,5)22-17/h13,18H,7-8H2,1-6H3.
What are the key properties of 2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 308.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56984546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).