2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid

C13H25NO8 — CID 173189195

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)C(O)C(O)C1.OCCN(CCO)CCO
InChIInChI=1S/C7H10O5.C6H15NO3/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-4-1-7(2-5-9)3-6-10/h1,4-6,8-10H,2H2,(H,11,12);8-10H,1-6H2
InChIKeyFMMWPYBTTNVMQB-UHFFFAOYSA-N
MW323.34 g/mol
LogP-3.25
Rot. Bonds7

About 2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid

2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid (PubChem CID 173189195) has the molecular formula C13H25NO8 and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid
PubChem CID173189195
Molecular FormulaC13H25NO8
Molecular Weight323.34 g/mol
Exact Mass323.16
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)C(O)C(O)C1.OCCN(CCO)CCO
InChIInChI=1S/C7H10O5.C6H15NO3/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-4-1-7(2-5-9)3-6-10/h1,4-6,8-10H,2H2,(H,11,12);8-10H,1-6H2
InChIKeyFMMWPYBTTNVMQB-UHFFFAOYSA-N
XLogP-3.25
TPSA161.92 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.34
LogP ≤ 5-3.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid
CID 15730597
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
(3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid
CID 127050296
(2-azanidylcyclohexyl)azanide;platinum(4+);bis((3,4,5-trihydroxycyclohexene-1-carbonyl)oxidanium)
CID 5107317
(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 87931543
ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol
CID 142619303
4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
CID 1095
2-anilinoacetic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 130383963
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
copper 2-[bis(2-hydroxyethyl)amino]ethanol
CID 18952570
2-[bis(2-hydroxyethyl)amino]ethanol;silane
CID 173402011
2-[bis(2-hydroxyethyl)amino]ethanol;iron(3+)
CID 22634755

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid (CID 173189195) is 2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid is O=C(O)C1=CC(O)C(O)C(O)C1.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The InChIKey is FMMWPYBTTNVMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5.C6H15NO3/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-4-1-7(2-5-9)3-6-10/h1,4-6,8-10H,2H2,(H,11,12);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of -3.25, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 173189195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).