2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione

C13H16O2 — CID 166953242

IUPAC2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C)=C(/C=C\C(C)C)C1=O
InChIInChI=1S/C13H16O2/c1-8(2)5-6-11-10(4)12(14)7-9(3)13(11)15/h5-8H,1-4H3/b6-5-
InChIKeyBQQXPGLCSIPYNE-WAYWQWQTSA-N
MW204.27 g/mol
LogP2.61
Rot. Bonds2

About 2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione

2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 166953242) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID166953242
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C)=C(/C=C\C(C)C)C1=O
InChIInChI=1S/C13H16O2/c1-8(2)5-6-11-10(4)12(14)7-9(3)13(11)15/h5-8H,1-4H3/b6-5-
InChIKeyBQQXPGLCSIPYNE-WAYWQWQTSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.61
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 2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione (CID 166953242) is 2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C)=C(/C=C\C(C)C)C1=O.
What is the InChIKey of 2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BQQXPGLCSIPYNE-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H16O2/c1-8(2)5-6-11-10(4)12(14)7-9(3)13(11)15/h5-8H,1-4H3/b6-5-.
What are the key properties of 2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione?
2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 204.27 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[(Z)-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 166953242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).