6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid

C11H17NO4 — CID 88549618

IUPAC6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid
SMILESCC(CCC#N)OC(=O)CCCCC(=O)O
InChIInChI=1S/C11H17NO4/c1-9(5-4-8-12)16-11(15)7-3-2-6-10(13)14/h9H,2-7H2,1H3,(H,13,14)
InChIKeyVXJROSGAKTVHMC-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.87
Rot. Bonds8

About 6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid

6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid (PubChem CID 88549618) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid
PubChem CID88549618
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid
SMILESCC(CCC#N)OC(=O)CCCCC(=O)O
InChIInChI=1S/C11H17NO4/c1-9(5-4-8-12)16-11(15)7-3-2-6-10(13)14/h9H,2-7H2,1H3,(H,13,14)
InChIKeyVXJROSGAKTVHMC-UHFFFAOYSA-N
XLogP1.87
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.87
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

5-pentadecanoyloxyhexanoic acid
CID 138134299
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid
CID 86071401
5-(3-cyanopropoxy)-5-oxopentanoic acid
CID 88550491
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
23-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134757002

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid?
The IUPAC name of 6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid (CID 88549618) is 6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid is CC(CCC#N)OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid?
The InChIKey is VXJROSGAKTVHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-9(5-4-8-12)16-11(15)7-3-2-6-10(13)14/h9H,2-7H2,1H3,(H,13,14).
What are the key properties of 6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid?
6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid is sourced from PubChem (CID 88549618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).