2-cyanoethyl 3-oxooctanoate

C11H17NO3 — CID 23004120

IUPAC2-cyanoethyl 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)OCCC#N
InChIInChI=1S/C11H17NO3/c1-2-3-4-6-10(13)9-11(14)15-8-5-7-12/h2-6,8-9H2,1H3
InChIKeyBRPQIXTXCJGJMY-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.98
Rot. Bonds8

About 2-cyanoethyl 3-oxooctanoate

2-cyanoethyl 3-oxooctanoate (PubChem CID 23004120) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-cyanoethyl 3-oxooctanoate.

Molecular Properties

Compound Name2-cyanoethyl 3-oxooctanoate
PubChem CID23004120
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-cyanoethyl 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)OCCC#N
InChIInChI=1S/C11H17NO3/c1-2-3-4-6-10(13)9-11(14)15-8-5-7-12/h2-6,8-9H2,1H3
InChIKeyBRPQIXTXCJGJMY-UHFFFAOYSA-N
XLogP1.98
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butyl 3-oxodecanoate
CID 101282177
4-oxododecanenitrile
CID 10943401
2-cyanoethyl dodecyl carbonate
CID 155213216
propyl 11-cyanoundecanoate
CID 19904855
propyl 12-cyanododecanoate
CID 19904856
ethyl 3-oxoheptanoate
CID 559036
copper methyl 3-oxoicosanoate
CID 158027661
diethyl 3,16-dioxooctadecanedioate
CID 23533061
methyl 3,5-dioxohexadecanoate
CID 11403794
1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate
CID 135351884
heptacosane-10,12-dione
CID 14235516
3-oxoicosanenitrile
CID 86112525

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3-oxooctanoate?
The IUPAC name of 2-cyanoethyl 3-oxooctanoate (CID 23004120) is 2-cyanoethyl 3-oxooctanoate.
What is the SMILES notation for 2-cyanoethyl 3-oxooctanoate?
The canonical SMILES for 2-cyanoethyl 3-oxooctanoate is CCCCCC(=O)CC(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 3-oxooctanoate?
The InChIKey is BRPQIXTXCJGJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-3-4-6-10(13)9-11(14)15-8-5-7-12/h2-6,8-9H2,1H3.
What are the key properties of 2-cyanoethyl 3-oxooctanoate?
2-cyanoethyl 3-oxooctanoate has a molecular weight of 211.26 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3-oxooctanoate is sourced from PubChem (CID 23004120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).