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

C13H16O2 — CID 138983622

IUPAC3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC1=C(C)C(=O)C(C)=CC1=O
InChIInChI=1S/C13H16O2/c1-8(2)5-6-11-10(4)13(15)9(3)7-12(11)14/h5,7H,6H2,1-4H3
InChIKeyDMBSOGFSLXMORC-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.76
Rot. Bonds2

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

3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 138983622) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID138983622
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC1=C(C)C(=O)C(C)=CC1=O
InChIInChI=1S/C13H16O2/c1-8(2)5-6-11-10(4)13(15)9(3)7-12(11)14/h5,7H,6H2,1-4H3
InChIKeyDMBSOGFSLXMORC-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (CID 138983622) is 3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is CC(C)=CCC1=C(C)C(=O)C(C)=CC1=O.
What is the InChIKey of 3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DMBSOGFSLXMORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-8(2)5-6-11-10(4)13(15)9(3)7-12(11)14/h5,7H,6H2,1-4H3.
What are the key properties of 3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 204.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 138983622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).