2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione

C23H37NO5 — CID 57193030

IUPAC2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC(CCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)N1CCOCC1
InChIInChI=1S/C23H37NO5/c1-5-6-10-18(24-13-15-29-16-14-24)11-8-7-9-12-19-17(2)20(25)22(27-3)23(28-4)21(19)26/h18H,5-16H2,1-4H3
InChIKeyYUOSHIDSNBMJPB-UHFFFAOYSA-N
MW407.55 g/mol
LogP3.80
Rot. Bonds12

About 2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 57193030) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID57193030
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC(CCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)N1CCOCC1
InChIInChI=1S/C23H37NO5/c1-5-6-10-18(24-13-15-29-16-14-24)11-8-7-9-12-19-17(2)20(25)22(27-3)23(28-4)21(19)26/h18H,5-16H2,1-4H3
InChIKeyYUOSHIDSNBMJPB-UHFFFAOYSA-N
XLogP3.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione (CID 57193030) is 2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione is CCCCC(CCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)N1CCOCC1.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YUOSHIDSNBMJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5/c1-5-6-10-18(24-13-15-29-16-14-24)11-8-7-9-12-19-17(2)20(25)22(27-3)23(28-4)21(19)26/h18H,5-16H2,1-4H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 407.55 g/mol, XLogP of 3.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-(6-morpholin-4-yldecyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 57193030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).