ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate

C16H25NO2 — CID 70582052

IUPACethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate
SMILESCCCCCC1(CC(=O)OCC)CCCC=C1C#N
InChIInChI=1S/C16H25NO2/c1-3-5-7-10-16(12-15(18)19-4-2)11-8-6-9-14(16)13-17/h9H,3-8,10-12H2,1-2H3
InChIKeyLMIGWQNKEBHQPK-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.14
Rot. Bonds7

About ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate

ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate (PubChem CID 70582052) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate
PubChem CID70582052
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate
SMILESCCCCCC1(CC(=O)OCC)CCCC=C1C#N
InChIInChI=1S/C16H25NO2/c1-3-5-7-10-16(12-15(18)19-4-2)11-8-6-9-14(16)13-17/h9H,3-8,10-12H2,1-2H3
InChIKeyLMIGWQNKEBHQPK-UHFFFAOYSA-N
XLogP4.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate?
The IUPAC name of ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate (CID 70582052) is ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate is CCCCCC1(CC(=O)OCC)CCCC=C1C#N.
What is the InChIKey of ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate?
The InChIKey is LMIGWQNKEBHQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-5-7-10-16(12-15(18)19-4-2)11-8-6-9-14(16)13-17/h9H,3-8,10-12H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate?
ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate has a molecular weight of 263.38 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-1-pentylcyclohex-2-en-1-yl)acetate is sourced from PubChem (CID 70582052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).