3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one

C12H21NO5 — CID 20871247

IUPAC3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one
SMILESCOCCN(CCOC)C1=C(O)C(=O)C(C)(O)C1
InChIInChI=1S/C12H21NO5/c1-12(16)8-9(10(14)11(12)15)13(4-6-17-2)5-7-18-3/h14,16H,4-8H2,1-3H3
InChIKeyNMUCEYAUHAIRHY-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.07
Rot. Bonds7

About 3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one

3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one (PubChem CID 20871247) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one
PubChem CID20871247
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one
SMILESCOCCN(CCOC)C1=C(O)C(=O)C(C)(O)C1
InChIInChI=1S/C12H21NO5/c1-12(16)8-9(10(14)11(12)15)13(4-6-17-2)5-7-18-3/h14,16H,4-8H2,1-3H3
InChIKeyNMUCEYAUHAIRHY-UHFFFAOYSA-N
XLogP0.07
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one (CID 20871247) is 3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one is COCCN(CCOC)C1=C(O)C(=O)C(C)(O)C1.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one?
The InChIKey is NMUCEYAUHAIRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(16)8-9(10(14)11(12)15)13(4-6-17-2)5-7-18-3/h14,16H,4-8H2,1-3H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one?
3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one has a molecular weight of 259.30 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-2,5-dihydroxy-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 20871247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).