4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid

C11H13NO4 — CID 88616839

IUPAC4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid
SMILESC#CC(CCCC#N)OC(=O)CCC(=O)O
InChIInChI=1S/C11H13NO4/c1-2-9(5-3-4-8-12)16-11(15)7-6-10(13)14/h1,9H,3-7H2,(H,13,14)
InChIKeyFHCOGFDEERONLF-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.09
Rot. Bonds7

About 4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid

4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid (PubChem CID 88616839) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid
PubChem CID88616839
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid
SMILESC#CC(CCCC#N)OC(=O)CCC(=O)O
InChIInChI=1S/C11H13NO4/c1-2-9(5-3-4-8-12)16-11(15)7-6-10(13)14/h1,9H,3-7H2,(H,13,14)
InChIKeyFHCOGFDEERONLF-UHFFFAOYSA-N
XLogP1.09
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic 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

6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid
CID 88549618
5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid
CID 88550892
6-chlorohex-1-yn-3-yl hydrogen carbonate
CID 150923892
4-hex-5-yn-3-yloxy-4-oxobutanoic acid
CID 88616858
5-O-but-3-yn-2-yl 1-O-(2-cyanoethyl) 2-methylpentanedioate
CID 88550911
5-(3-cyanopropoxy)-5-oxopentanoic acid
CID 88550491
1-cyanononan-4-yl hydrogen carbonate
CID 175190437
4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
CID 87640198
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
prop-2-ynyl 4-cyanobutanoate
CID 88550712
butanedioic acid;oxalonitrile
CID 175322559
carbamic acid;3-cyanopropanoic acid
CID 175385883

Frequently Asked Questions

What is the IUPAC name of 4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid?
The IUPAC name of 4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid (CID 88616839) is 4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid is C#CC(CCCC#N)OC(=O)CCC(=O)O.
What is the InChIKey of 4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid?
The InChIKey is FHCOGFDEERONLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-9(5-3-4-8-12)16-11(15)7-6-10(13)14/h1,9H,3-7H2,(H,13,14).
What are the key properties of 4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid?
4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid is sourced from PubChem (CID 88616839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).