2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione

C16H20O4 — CID 3081993

IUPAC2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC2(C)CCC(=O)O2)=C(C)C1=O
InChIInChI=1S/C16H20O4/c1-9-10(2)15(19)12(11(3)14(9)18)5-7-16(4)8-6-13(17)20-16/h5-8H2,1-4H3
InChIKeyXTCLGZZKAQZZJC-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.67
Rot. Bonds3

About 2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 3081993) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID3081993
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC2(C)CCC(=O)O2)=C(C)C1=O
InChIInChI=1S/C16H20O4/c1-9-10(2)15(19)12(11(3)14(9)18)5-7-16(4)8-6-13(17)20-16/h5-8H2,1-4H3
InChIKeyXTCLGZZKAQZZJC-UHFFFAOYSA-N
XLogP2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione (CID 3081993) is 2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC2(C)CCC(=O)O2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is XTCLGZZKAQZZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-9-10(2)15(19)12(11(3)14(9)18)5-7-16(4)8-6-13(17)20-16/h5-8H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3081993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).