2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione

C11H12O2 — CID 90362391

IUPAC2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione
SMILESC=CCC1=CC(=O)C(CC)=CC1=O
InChIInChI=1S/C11H12O2/c1-3-5-9-7-10(12)8(4-2)6-11(9)13/h3,6-7H,1,4-5H2,2H3
InChIKeyJUYFTUSYJGHEKG-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.98
Rot. Bonds3

About 2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione

2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione (PubChem CID 90362391) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione
PubChem CID90362391
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione
SMILESC=CCC1=CC(=O)C(CC)=CC1=O
InChIInChI=1S/C11H12O2/c1-3-5-9-7-10(12)8(4-2)6-11(9)13/h3,6-7H,1,4-5H2,2H3
InChIKeyJUYFTUSYJGHEKG-UHFFFAOYSA-N
XLogP1.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.98
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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Related Compounds

Thymoquinone
CID 10281
2,5-Dimethyl-4-benzoquinone
CID 8718
Methyl-1,4-benzoquinone
CID 11122
2-Octen-4-one
CID 5365891
tert-Butyl-1,4-benzoquinone
CID 19211
5-Methyl-2-hepten-4-one
CID 5362588
2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-
CID 70291
Plastoquinone
CID 5375177
2-Hepten-4-one
CID 5463238
2-Methyl-2-cyclopenten-1-one
CID 14266
2,6-Dimethyl-1,4-benzoquinone
CID 68241
2,3-Dimethyl-2,5-cyclohexadiene-1,4-dione
CID 10688

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione (CID 90362391) is 2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione is C=CCC1=CC(=O)C(CC)=CC1=O.
What is the InChIKey of 2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JUYFTUSYJGHEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-3-5-9-7-10(12)8(4-2)6-11(9)13/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 176.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 90362391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).