2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

C18H27NO3 — CID 71130731

IUPAC2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(C(C)C)C(=O)C(C(C)C)=C(N2CCOCC2)C1=O
InChIInChI=1S/C18H27NO3/c1-6-13-14(11(2)3)18(21)15(12(4)5)16(17(13)20)19-7-9-22-10-8-19/h11-12H,6-10H2,1-5H3
InChIKeyPBIHZPJXAIYKFG-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.74
Rot. Bonds4

About 2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 71130731) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID71130731
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(C(C)C)C(=O)C(C(C)C)=C(N2CCOCC2)C1=O
InChIInChI=1S/C18H27NO3/c1-6-13-14(11(2)3)18(21)15(12(4)5)16(17(13)20)19-7-9-22-10-8-19/h11-12H,6-10H2,1-5H3
InChIKeyPBIHZPJXAIYKFG-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 71130731) is 2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione is CCC1=C(C(C)C)C(=O)C(C(C)C)=C(N2CCOCC2)C1=O.
What is the InChIKey of 2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PBIHZPJXAIYKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-6-13-14(11(2)3)18(21)15(12(4)5)16(17(13)20)19-7-9-22-10-8-19/h11-12H,6-10H2,1-5H3.
What are the key properties of 2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione?
2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 305.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-morpholin-4-yl-3,5-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71130731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).