2-(1,1-diaminoethyl)hexanedioic acid

C8H16N2O4 — CID 174466559

IUPAC2-(1,1-diaminoethyl)hexanedioic acid
SMILESCC(N)(N)C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-8(9,10)5(7(13)14)3-2-4-6(11)12/h5H,2-4,9-10H2,1H3,(H,11,12)(H,13,14)
InChIKeyHROPMRXUJNPLJR-UHFFFAOYSA-N
MW204.23 g/mol
LogP-0.42
Rot. Bonds6

About 2-(1,1-diaminoethyl)hexanedioic acid

2-(1,1-diaminoethyl)hexanedioic acid (PubChem CID 174466559) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-(1,1-diaminoethyl)hexanedioic acid.

Molecular Properties

Compound Name2-(1,1-diaminoethyl)hexanedioic acid
PubChem CID174466559
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name2-(1,1-diaminoethyl)hexanedioic acid
SMILESCC(N)(N)C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-8(9,10)5(7(13)14)3-2-4-6(11)12/h5H,2-4,9-10H2,1H3,(H,11,12)(H,13,14)
InChIKeyHROPMRXUJNPLJR-UHFFFAOYSA-N
XLogP-0.42
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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

2-tert-butylicosanedioic acid
CID 138542827
2,2-dimethylpentane-1,3,5-tricarboxylic acid
CID 2802949
9-hydroxy-5,9-dimethyldecanoic acid
CID 170558406
chloromethane;pentanedioic acid
CID 159659659
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-(3-hydroxybutyl)hexanedioic acid
CID 134209851
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
disodium;2-aminohexanedioic acid;hydride
CID 174674537
hexane-1,2,3,6-tetracarboxylic acid
CID 57214817
2-(3-hydroxypropyl)hexanedioic acid
CID 22731110
2-(bromomethyl)hexanedioic acid
CID 18533041
2-amino-4-hydroxy-3,3-dimethylbutanoic acid;2-hydroxyhexanedioic acid
CID 174307354

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-diaminoethyl)hexanedioic acid?
The IUPAC name of 2-(1,1-diaminoethyl)hexanedioic acid (CID 174466559) is 2-(1,1-diaminoethyl)hexanedioic acid.
What is the SMILES notation for 2-(1,1-diaminoethyl)hexanedioic acid?
The canonical SMILES for 2-(1,1-diaminoethyl)hexanedioic acid is CC(N)(N)C(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(1,1-diaminoethyl)hexanedioic acid?
The InChIKey is HROPMRXUJNPLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-8(9,10)5(7(13)14)3-2-4-6(11)12/h5H,2-4,9-10H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(1,1-diaminoethyl)hexanedioic acid?
2-(1,1-diaminoethyl)hexanedioic acid has a molecular weight of 204.23 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-diaminoethyl)hexanedioic acid is sourced from PubChem (CID 174466559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).