3-(2,2-diaminoethyl)hexanedioic acid

C8H16N2O4 — CID 91120967

IUPAC3-(2,2-diaminoethyl)hexanedioic acid
SMILESNC(N)CC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C8H16N2O4/c9-6(10)3-5(4-8(13)14)1-2-7(11)12/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
InChIKeyZCXAFYPYMDIMNY-UHFFFAOYSA-N
MW204.23 g/mol
LogP-0.42
Rot. Bonds7

About 3-(2,2-diaminoethyl)hexanedioic acid

3-(2,2-diaminoethyl)hexanedioic acid (PubChem CID 91120967) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-(2,2-diaminoethyl)hexanedioic acid.

Molecular Properties

Compound Name3-(2,2-diaminoethyl)hexanedioic acid
PubChem CID91120967
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name3-(2,2-diaminoethyl)hexanedioic acid
SMILESNC(N)CC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C8H16N2O4/c9-6(10)3-5(4-8(13)14)1-2-7(11)12/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
InChIKeyZCXAFYPYMDIMNY-UHFFFAOYSA-N
XLogP-0.42
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropyl)hexanedioic acid
CID 141433845
3-(2-aminoethyl)hexanedioic acid
CID 141064631
3-ethylhexanedioic acid
CID 18477236
tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
5-sulfanyl-4-(sulfanylmethyl)pentanoic acid
CID 57279279
4-amino-4-hydroxybutanoic acid;palladium
CID 87204989
3,4-bis(carboxymethyl)heptanedioic acid
CID 139673912
2-aminopentanedioic acid
CID 611
4-amino-4-fluorobutanoic acid
CID 20508342
2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid
CID 88608659

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diaminoethyl)hexanedioic acid?
The IUPAC name of 3-(2,2-diaminoethyl)hexanedioic acid (CID 91120967) is 3-(2,2-diaminoethyl)hexanedioic acid.
What is the SMILES notation for 3-(2,2-diaminoethyl)hexanedioic acid?
The canonical SMILES for 3-(2,2-diaminoethyl)hexanedioic acid is NC(N)CC(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-(2,2-diaminoethyl)hexanedioic acid?
The InChIKey is ZCXAFYPYMDIMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c9-6(10)3-5(4-8(13)14)1-2-7(11)12/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14).
What are the key properties of 3-(2,2-diaminoethyl)hexanedioic acid?
3-(2,2-diaminoethyl)hexanedioic acid has a molecular weight of 204.23 g/mol, XLogP of -0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diaminoethyl)hexanedioic acid is sourced from PubChem (CID 91120967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).