2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione

C17H18O2 — CID 57440815

IUPAC2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCc2ccccc2)=C(C)C1=O
InChIInChI=1S/C17H18O2/c1-11-12(2)17(19)15(13(3)16(11)18)10-9-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3
InChIKeyYNGUUTNZAXWYQO-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.42
Rot. Bonds3

About 2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 57440815) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID57440815
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCc2ccccc2)=C(C)C1=O
InChIInChI=1S/C17H18O2/c1-11-12(2)17(19)15(13(3)16(11)18)10-9-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3
InChIKeyYNGUUTNZAXWYQO-UHFFFAOYSA-N
XLogP3.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenylethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione (CID 57440815) is 2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCc2ccccc2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YNGUUTNZAXWYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-11-12(2)17(19)15(13(3)16(11)18)10-9-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 254.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 57440815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).