3-amino-3-ethenylhexanedioic acid

C8H13NO4 — CID 57308647

IUPAC3-amino-3-ethenylhexanedioic acid
SMILESC=CC(N)(CCC(=O)O)CC(=O)O
InChIInChI=1S/C8H13NO4/c1-2-8(9,5-7(12)13)4-3-6(10)11/h2H,1,3-5,9H2,(H,10,11)(H,12,13)
InChIKeyQJIJEEJNPCLJMT-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.21
Rot. Bonds6

About 3-amino-3-ethenylhexanedioic acid

3-amino-3-ethenylhexanedioic acid (PubChem CID 57308647) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-amino-3-ethenylhexanedioic acid.

Molecular Properties

Compound Name3-amino-3-ethenylhexanedioic acid
PubChem CID57308647
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-amino-3-ethenylhexanedioic acid
SMILESC=CC(N)(CCC(=O)O)CC(=O)O
InChIInChI=1S/C8H13NO4/c1-2-8(9,5-7(12)13)4-3-6(10)11/h2H,1,3-5,9H2,(H,10,11)(H,12,13)
InChIKeyQJIJEEJNPCLJMT-UHFFFAOYSA-N
XLogP0.21
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-amino-3-ethenylhexanedioic acid with MolForge

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

Launch Full Analysis

Related Compounds

4,4-diaminoheptanedioic acid
CID 158684867
4-amino-4-methylpentanoic acid
CID 158438218
3,3-diaminoheptanedioic acid
CID 54097463
butanedioic acid;ethene
CID 87532899
(2R)-2-amino-2-formylpentanedioic acid
CID 90902003
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
4,4-dihydroxyheptanedioic acid
CID 87892288
3-amino-3-(carboxymethyl)pentanedioic acid;hydrochloride
CID 141270736
(4R)-4,5-diamino-4-fluoro-5-oxopentanoic acid
CID 87215084
2-phosphanylbutane-1,2,4-tricarboxylic acid
CID 15793163
ethene;hexanedioic acid
CID 173462672
4-hydroxypent-4-enoic acid
CID 19591824

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-ethenylhexanedioic acid?
The IUPAC name of 3-amino-3-ethenylhexanedioic acid (CID 57308647) is 3-amino-3-ethenylhexanedioic acid.
What is the SMILES notation for 3-amino-3-ethenylhexanedioic acid?
The canonical SMILES for 3-amino-3-ethenylhexanedioic acid is C=CC(N)(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-amino-3-ethenylhexanedioic acid?
The InChIKey is QJIJEEJNPCLJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-2-8(9,5-7(12)13)4-3-6(10)11/h2H,1,3-5,9H2,(H,10,11)(H,12,13).
What are the key properties of 3-amino-3-ethenylhexanedioic acid?
3-amino-3-ethenylhexanedioic acid has a molecular weight of 187.19 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-ethenylhexanedioic acid is sourced from PubChem (CID 57308647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).