8-cyanato-8-oxooctanoic acid

C9H13NO4 — CID 174645790

IUPAC8-cyanato-8-oxooctanoic acid
SMILESN#COC(=O)CCCCCCC(=O)O
InChIInChI=1S/C9H13NO4/c10-7-14-9(13)6-4-2-1-3-5-8(11)12/h1-6H2,(H,11,12)
InChIKeyVKAQMLSPOCWANV-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.44
Rot. Bonds7

About 8-cyanato-8-oxooctanoic acid

8-cyanato-8-oxooctanoic acid (PubChem CID 174645790) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 8-cyanato-8-oxooctanoic acid.

Molecular Properties

Compound Name8-cyanato-8-oxooctanoic acid
PubChem CID174645790
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name8-cyanato-8-oxooctanoic acid
SMILESN#COC(=O)CCCCCCC(=O)O
InChIInChI=1S/C9H13NO4/c10-7-14-9(13)6-4-2-1-3-5-8(11)12/h1-6H2,(H,11,12)
InChIKeyVKAQMLSPOCWANV-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyano octanoate
CID 88829134
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
azane;decanedioic acid;tetrahydrate
CID 175249510
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248

Frequently Asked Questions

What is the IUPAC name of 8-cyanato-8-oxooctanoic acid?
The IUPAC name of 8-cyanato-8-oxooctanoic acid (CID 174645790) is 8-cyanato-8-oxooctanoic acid.
What is the SMILES notation for 8-cyanato-8-oxooctanoic acid?
The canonical SMILES for 8-cyanato-8-oxooctanoic acid is N#COC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8-cyanato-8-oxooctanoic acid?
The InChIKey is VKAQMLSPOCWANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c10-7-14-9(13)6-4-2-1-3-5-8(11)12/h1-6H2,(H,11,12).
What are the key properties of 8-cyanato-8-oxooctanoic acid?
8-cyanato-8-oxooctanoic acid has a molecular weight of 199.21 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyanato-8-oxooctanoic acid is sourced from PubChem (CID 174645790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).