4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione

C16H24O3 — CID 69498790

IUPAC4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione
SMILESCCOC1=C(CC(C)C)C(=O)C(=O)C(CC(C)C)=C1
InChIInChI=1S/C16H24O3/c1-6-19-14-9-12(7-10(2)3)15(17)16(18)13(14)8-11(4)5/h9-11H,6-8H2,1-5H3
InChIKeyZXKVLZDLYDPSNN-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.45
Rot. Bonds6

About 4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione

4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 69498790) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione
PubChem CID69498790
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione
SMILESCCOC1=C(CC(C)C)C(=O)C(=O)C(CC(C)C)=C1
InChIInChI=1S/C16H24O3/c1-6-19-14-9-12(7-10(2)3)15(17)16(18)13(14)8-11(4)5/h9-11H,6-8H2,1-5H3
InChIKeyZXKVLZDLYDPSNN-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione (CID 69498790) is 4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione is CCOC1=C(CC(C)C)C(=O)C(=O)C(CC(C)C)=C1.
What is the InChIKey of 4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is ZXKVLZDLYDPSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-19-14-9-12(7-10(2)3)15(17)16(18)13(14)8-11(4)5/h9-11H,6-8H2,1-5H3.
What are the key properties of 4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione?
4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 264.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,6-bis(2-methylpropyl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 69498790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).