6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid

C10H15NO4 — CID 118192200

IUPAC6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid
SMILESO=C/C=C\C(=O)NCCCCCC(=O)O
InChIInChI=1S/C10H15NO4/c12-8-4-5-9(13)11-7-3-1-2-6-10(14)15/h4-5,8H,1-3,6-7H2,(H,11,13)(H,14,15)/b5-4-
InChIKeyGZEFTDTYYCMCFR-PLNGDYQASA-N
MW213.23 g/mol
LogP0.50
Rot. Bonds8

About 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid

6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid (PubChem CID 118192200) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid
PubChem CID118192200
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid
SMILESO=C/C=C\C(=O)NCCCCCC(=O)O
InChIInChI=1S/C10H15NO4/c12-8-4-5-9(13)11-7-3-1-2-6-10(14)15/h4-5,8H,1-3,6-7H2,(H,11,13)(H,14,15)/b5-4-
InChIKeyGZEFTDTYYCMCFR-PLNGDYQASA-N
XLogP0.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid (CID 118192200) is 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid is O=C/C=C\C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
The InChIKey is GZEFTDTYYCMCFR-PLNGDYQASA-N. The full InChI is InChI=1S/C10H15NO4/c12-8-4-5-9(13)11-7-3-1-2-6-10(14)15/h4-5,8H,1-3,6-7H2,(H,11,13)(H,14,15)/b5-4-.
What are the key properties of 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 118192200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).