5-acetamido-4-oxohex-5-enoic acid

C8H11NO4 — CID 11715298

IUPAC5-acetamido-4-oxohex-5-enoic acid
SMILESC=C(NC(C)=O)C(=O)CCC(=O)O
InChIInChI=1S/C8H11NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h1,3-4H2,2H3,(H,9,10)(H,12,13)
InChIKeyJRLAQUJSYKXZFV-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.07
Rot. Bonds5

About 5-acetamido-4-oxohex-5-enoic acid

5-acetamido-4-oxohex-5-enoic acid (PubChem CID 11715298) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 5-acetamido-4-oxohex-5-enoic acid.

Molecular Properties

Compound Name5-acetamido-4-oxohex-5-enoic acid
PubChem CID11715298
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name5-acetamido-4-oxohex-5-enoic acid
SMILESC=C(NC(C)=O)C(=O)CCC(=O)O
InChIInChI=1S/C8H11NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h1,3-4H2,2H3,(H,9,10)(H,12,13)
InChIKeyJRLAQUJSYKXZFV-UHFFFAOYSA-N
XLogP0.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
acetic acid;butanedioic acid;prop-2-enoic acid
CID 161289385
(5Z)-7-methyl-4-methylideneocta-5,7-dienoic acid
CID 144579461
4-hydroxypent-4-enoic acid
CID 19591824
butanedioic acid;ethene
CID 87532899
acetamide;butanedioic acid
CID 175267619
butanedioic acid;2-oxopentanedioic acid
CID 87572846
strontium;5-hydroxy-2,5-dioxopentanoate;2-oxopropanoate
CID 160568269
azane;butanedioic acid;methanol
CID 131741728
bis(butanedioic acid);carbonic acid
CID 159577506
azane;butanedioic acid
CID 87070561
bis(butanedioic acid);silane
CID 173419629

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-oxohex-5-enoic acid?
The IUPAC name of 5-acetamido-4-oxohex-5-enoic acid (CID 11715298) is 5-acetamido-4-oxohex-5-enoic acid.
What is the SMILES notation for 5-acetamido-4-oxohex-5-enoic acid?
The canonical SMILES for 5-acetamido-4-oxohex-5-enoic acid is C=C(NC(C)=O)C(=O)CCC(=O)O.
What is the InChIKey of 5-acetamido-4-oxohex-5-enoic acid?
The InChIKey is JRLAQUJSYKXZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h1,3-4H2,2H3,(H,9,10)(H,12,13).
What are the key properties of 5-acetamido-4-oxohex-5-enoic acid?
5-acetamido-4-oxohex-5-enoic acid has a molecular weight of 185.18 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-oxohex-5-enoic acid is sourced from PubChem (CID 11715298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).