ethyl 6-cyanohexanoate

C9H15NO2 — CID 24976

IUPACethyl 6-cyanohexanoate
SMILESCCOC(=O)CCCCCC#N
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-7H2,1H3
InChIKeyWPGIMPZMPWRYAI-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.02
Rot. Bonds6

About ethyl 6-cyanohexanoate

ethyl 6-cyanohexanoate (PubChem CID 24976) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl 6-cyanohexanoate.

Molecular Properties

Compound Nameethyl 6-cyanohexanoate
PubChem CID24976
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl 6-cyanohexanoate
SMILESCCOC(=O)CCCCCC#N
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-7H2,1H3
InChIKeyWPGIMPZMPWRYAI-UHFFFAOYSA-N
XLogP2.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 13-cyanotridecanoate
CID 66560763
propyl 12-cyanododecanoate
CID 19904856
propyl 11-cyanoundecanoate
CID 19904855
diethyl icosanedioate
CID 5058538
ethyl 7-cyano-2-oxoheptanoate
CID 24722231
diethyl hexanedioate
CID 160747628
methyl 16-cyanohexadecanoate
CID 86171484
4-cyanobutyl 5-cyanopentanoate
CID 88549953
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyanohexanoate?
The IUPAC name of ethyl 6-cyanohexanoate (CID 24976) is ethyl 6-cyanohexanoate.
What is the SMILES notation for ethyl 6-cyanohexanoate?
The canonical SMILES for ethyl 6-cyanohexanoate is CCOC(=O)CCCCCC#N.
What is the InChIKey of ethyl 6-cyanohexanoate?
The InChIKey is WPGIMPZMPWRYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-7H2,1H3.
What are the key properties of ethyl 6-cyanohexanoate?
ethyl 6-cyanohexanoate has a molecular weight of 169.22 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyanohexanoate is sourced from PubChem (CID 24976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).