2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione

C18H25NO4 — CID 67159972

IUPAC2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)C(=O)N2CCOCC2)=C(C)C1=O
InChIInChI=1S/C18H25NO4/c1-11(18(22)19-7-9-23-10-8-19)5-6-15-14(4)16(20)12(2)13(3)17(15)21/h11H,5-10H2,1-4H3
InChIKeyNUKSJGUVVQAFCM-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.07
Rot. Bonds4

About 2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 67159972) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID67159972
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)C(=O)N2CCOCC2)=C(C)C1=O
InChIInChI=1S/C18H25NO4/c1-11(18(22)19-7-9-23-10-8-19)5-6-15-14(4)16(20)12(2)13(3)17(15)21/h11H,5-10H2,1-4H3
InChIKeyNUKSJGUVVQAFCM-UHFFFAOYSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.07
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 2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione (CID 67159972) is 2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)C(=O)N2CCOCC2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NUKSJGUVVQAFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-11(18(22)19-7-9-23-10-8-19)5-6-15-14(4)16(20)12(2)13(3)17(15)21/h11H,5-10H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 319.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(3-methyl-4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67159972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).