4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid

C14H25NO9 — CID 88750767

IUPAC4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid
SMILESO=C(O)CC(=O)CN(CCO)CCO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C8H15NO5.C6H10O4/c10-3-1-9(2-4-11)6-7(12)5-8(13)14;7-5(8)3-1-2-4-6(9)10/h10-11H,1-6H2,(H,13,14);1-4H2,(H,7,8)(H,9,10)
InChIKeyUHPLHBXJGCLGLX-UHFFFAOYSA-N
MW351.35 g/mol
LogP-0.97
Rot. Bonds13

About 4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid

4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid (PubChem CID 88750767) has the molecular formula C14H25NO9 and a molecular weight of 351.35 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid
PubChem CID88750767
Molecular FormulaC14H25NO9
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC Name4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid
SMILESO=C(O)CC(=O)CN(CCO)CCO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C8H15NO5.C6H10O4/c10-3-1-9(2-4-11)6-7(12)5-8(13)14;7-5(8)3-1-2-4-6(9)10/h10-11H,1-6H2,(H,13,14);1-4H2,(H,7,8)(H,9,10)
InChIKeyUHPLHBXJGCLGLX-UHFFFAOYSA-N
XLogP-0.97
TPSA172.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2-carboxyethyl(2-hydroxyethyl)amino]hexanoic acid
CID 82329589
bis(2-(diethylamino)ethanol);hexanedioic acid
CID 22571154
2-(dimethylamino)ethanol;hexanedioic acid
CID 159637742
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
CID 90146098
hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
CID 90146253
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
CID 158369485
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid
CID 88599589
2-[2-hydroxyethyl(4-oxopentadecyl)amino]acetic acid
CID 58572256
2-[4-hydroxybutyl(2-hydroxyethyl)amino]acetic acid
CID 138080551
icosanedioic acid;propanedioic acid
CID 87463757
ethane-1,2-diol;heptanedioic acid
CID 130422873

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid (CID 88750767) is 4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid is O=C(O)CC(=O)CN(CCO)CCO.O=C(O)CCCCC(=O)O.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid?
The InChIKey is UHPLHBXJGCLGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5.C6H10O4/c10-3-1-9(2-4-11)6-7(12)5-8(13)14;7-5(8)3-1-2-4-6(9)10/h10-11H,1-6H2,(H,13,14);1-4H2,(H,7,8)(H,9,10).
What are the key properties of 4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid?
4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid has a molecular weight of 351.35 g/mol, XLogP of -0.97, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]-3-oxobutanoic acid;hexanedioic acid is sourced from PubChem (CID 88750767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).