ethyl 7-cyano-2-oxoheptanoate

C10H15NO3 — CID 24722231

IUPACethyl 7-cyano-2-oxoheptanoate
SMILESCCOC(=O)C(=O)CCCCCC#N
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)9(12)7-5-3-4-6-8-11/h2-7H2,1H3
InChIKeyVXGHEWJJXAKEGQ-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.59
Rot. Bonds7

About ethyl 7-cyano-2-oxoheptanoate

ethyl 7-cyano-2-oxoheptanoate (PubChem CID 24722231) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 7-cyano-2-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-cyano-2-oxoheptanoate
PubChem CID24722231
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 7-cyano-2-oxoheptanoate
SMILESCCOC(=O)C(=O)CCCCCC#N
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)9(12)7-5-3-4-6-8-11/h2-7H2,1H3
InChIKeyVXGHEWJJXAKEGQ-UHFFFAOYSA-N
XLogP1.59
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
ethyl 2-oxoheptanoate
CID 11745091
ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate
CID 6399056
10-cyanodecanamide
CID 87916786
propyl 11-cyanoundecanoate
CID 19904855
propyl 12-cyanododecanoate
CID 19904856
ethyl 8-cyano-2-sulfanyloctanoate
CID 88808896
methyl 16-cyanohexadecanoate
CID 86171484
4-cyanobutyl 5-cyanopentanoate
CID 88549953
hexadecyl 2-oxooctanoate
CID 145051782
ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate
CID 82531210

Frequently Asked Questions

What is the IUPAC name of ethyl 7-cyano-2-oxoheptanoate?
The IUPAC name of ethyl 7-cyano-2-oxoheptanoate (CID 24722231) is ethyl 7-cyano-2-oxoheptanoate.
What is the SMILES notation for ethyl 7-cyano-2-oxoheptanoate?
The canonical SMILES for ethyl 7-cyano-2-oxoheptanoate is CCOC(=O)C(=O)CCCCCC#N.
What is the InChIKey of ethyl 7-cyano-2-oxoheptanoate?
The InChIKey is VXGHEWJJXAKEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-14-10(13)9(12)7-5-3-4-6-8-11/h2-7H2,1H3.
What are the key properties of ethyl 7-cyano-2-oxoheptanoate?
ethyl 7-cyano-2-oxoheptanoate has a molecular weight of 197.23 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-cyano-2-oxoheptanoate is sourced from PubChem (CID 24722231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).