2-cyanatooctanoic acid

C9H15NO3 — CID 146513999

IUPAC2-cyanatooctanoic acid
SMILESCCCCCCC(OC#N)C(=O)O
InChIInChI=1S/C9H15NO3/c1-2-3-4-5-6-8(9(11)12)13-7-10/h8H,2-6H2,1H3,(H,11,12)
InChIKeyYJEIGPMHXDFJGT-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.91
Rot. Bonds7

About 2-cyanatooctanoic acid

2-cyanatooctanoic acid (PubChem CID 146513999) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-cyanatooctanoic acid.

Molecular Properties

Compound Name2-cyanatooctanoic acid
PubChem CID146513999
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-cyanatooctanoic acid
SMILESCCCCCCC(OC#N)C(=O)O
InChIInChI=1S/C9H15NO3/c1-2-3-4-5-6-8(9(11)12)13-7-10/h8H,2-6H2,1H3,(H,11,12)
InChIKeyYJEIGPMHXDFJGT-UHFFFAOYSA-N
XLogP1.91
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
2-methoxypentacosanoic acid
CID 10476799
2-ethoxyicosanoic acid
CID 86106777
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
2-decoxydecanoic acid
CID 152638766
ethyl 2,6-dicyanatohexanoate
CID 118634131
2-bromooxyheptanoic acid
CID 151321599
2-aminooxyheptanoic acid
CID 88524492
2-(2-cyanophenoxy)tetradecanoic acid
CID 14453176
(2S)-2-methoxyhexanoic acid
CID 129373931

Frequently Asked Questions

What is the IUPAC name of 2-cyanatooctanoic acid?
The IUPAC name of 2-cyanatooctanoic acid (CID 146513999) is 2-cyanatooctanoic acid.
What is the SMILES notation for 2-cyanatooctanoic acid?
The canonical SMILES for 2-cyanatooctanoic acid is CCCCCCC(OC#N)C(=O)O.
What is the InChIKey of 2-cyanatooctanoic acid?
The InChIKey is YJEIGPMHXDFJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-3-4-5-6-8(9(11)12)13-7-10/h8H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-cyanatooctanoic acid?
2-cyanatooctanoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanatooctanoic acid is sourced from PubChem (CID 146513999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).