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

C14H18O2 — CID 165162800

IUPAC3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(C)C(=O)C=C(CC=C(C)C)C1=O
InChIInChI=1S/C14H18O2/c1-5-12-10(4)13(15)8-11(14(12)16)7-6-9(2)3/h6,8H,5,7H2,1-4H3
InChIKeySXQTVCUHZQYSPQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.15
Rot. Bonds3

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

3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 165162800) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID165162800
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(C)C(=O)C=C(CC=C(C)C)C1=O
InChIInChI=1S/C14H18O2/c1-5-12-10(4)13(15)8-11(14(12)16)7-6-9(2)3/h6,8H,5,7H2,1-4H3
InChIKeySXQTVCUHZQYSPQ-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.15
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

3,5-dimethyl-2-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 138983622
2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 71165506
6,7-dimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)naphthalene-1,4-dione
CID 57091403
2-methyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohexa-2,5-diene-1,4-dione
CID 163080709
3-chloro-2-ethyl-5-methylcyclohexa-2,5-diene-1,4-dione
CID 134894323
3-amino-2,5-diethylcyclohexa-2,5-diene-1,4-dione
CID 70627489
2,3-diethyl-5-methylcyclohexa-2,5-diene-1,4-dione
CID 46854618
4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
CID 153163930
5,6,7,8-tetradeuterio-2-(3-methylbut-2-enyl)-3-(trideuteriomethyl)naphthalene-1,4-dione
CID 169447724
2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 11724955
2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione
CID 90362391
4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione
CID 176639772

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (CID 165162800) is 3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is CCC1=C(C)C(=O)C=C(CC=C(C)C)C1=O.
What is the InChIKey of 3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SXQTVCUHZQYSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-5-12-10(4)13(15)8-11(14(12)16)7-6-9(2)3/h6,8H,5,7H2,1-4H3.
What are the key properties of 3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 218.30 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 165162800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).