5-(3-cyanopropoxy)-5-oxopentanoic acid

C9H13NO4 — CID 88550491

IUPAC5-(3-cyanopropoxy)-5-oxopentanoic acid
SMILESN#CCCCOC(=O)CCCC(=O)O
InChIInChI=1S/C9H13NO4/c10-6-1-2-7-14-9(13)5-3-4-8(11)12/h1-5,7H2,(H,11,12)
InChIKeyXEKKMUABCLRICR-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.09
Rot. Bonds7

About 5-(3-cyanopropoxy)-5-oxopentanoic acid

5-(3-cyanopropoxy)-5-oxopentanoic acid (PubChem CID 88550491) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-(3-cyanopropoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-cyanopropoxy)-5-oxopentanoic acid
PubChem CID88550491
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name5-(3-cyanopropoxy)-5-oxopentanoic acid
SMILESN#CCCCOC(=O)CCCC(=O)O
InChIInChI=1S/C9H13NO4/c10-6-1-2-7-14-9(13)5-3-4-8(11)12/h1-5,7H2,(H,11,12)
InChIKeyXEKKMUABCLRICR-UHFFFAOYSA-N
XLogP1.09
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyanobutyl 5-cyanopentanoate
CID 88549953
3-cyanopropyl hex-5-ynoate
CID 88551211
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
5-butoxy-5-oxopentanoic acid;ethane-1,2-diol
CID 174901501
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782
propyl 12-cyanododecanoate
CID 19904856
propyl 11-cyanoundecanoate
CID 19904855

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanopropoxy)-5-oxopentanoic acid?
The IUPAC name of 5-(3-cyanopropoxy)-5-oxopentanoic acid (CID 88550491) is 5-(3-cyanopropoxy)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-cyanopropoxy)-5-oxopentanoic acid?
The canonical SMILES for 5-(3-cyanopropoxy)-5-oxopentanoic acid is N#CCCCOC(=O)CCCC(=O)O.
What is the InChIKey of 5-(3-cyanopropoxy)-5-oxopentanoic acid?
The InChIKey is XEKKMUABCLRICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c10-6-1-2-7-14-9(13)5-3-4-8(11)12/h1-5,7H2,(H,11,12).
What are the key properties of 5-(3-cyanopropoxy)-5-oxopentanoic acid?
5-(3-cyanopropoxy)-5-oxopentanoic acid has a molecular weight of 199.21 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 5-(3-cyanopropoxy)-5-oxopentanoic acid is sourced from PubChem (CID 88550491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).