ethyl 5-cyano-5-phenylpentanoate

C14H17NO2 — CID 12764929

IUPACethyl 5-cyano-5-phenylpentanoate
SMILESCCOC(=O)CCCC(C#N)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-2-17-14(16)10-6-9-13(11-15)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-10H2,1H3
InChIKeyMTAGDIZQBQECSW-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.03
Rot. Bonds6

About ethyl 5-cyano-5-phenylpentanoate

ethyl 5-cyano-5-phenylpentanoate (PubChem CID 12764929) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 5-cyano-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 5-cyano-5-phenylpentanoate
PubChem CID12764929
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl 5-cyano-5-phenylpentanoate
SMILESCCOC(=O)CCCC(C#N)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-2-17-14(16)10-6-9-13(11-15)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-10H2,1H3
InChIKeyMTAGDIZQBQECSW-UHFFFAOYSA-N
XLogP3.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-5-phenylpentanoate?
The IUPAC name of ethyl 5-cyano-5-phenylpentanoate (CID 12764929) is ethyl 5-cyano-5-phenylpentanoate.
What is the SMILES notation for ethyl 5-cyano-5-phenylpentanoate?
The canonical SMILES for ethyl 5-cyano-5-phenylpentanoate is CCOC(=O)CCCC(C#N)c1ccccc1.
What is the InChIKey of ethyl 5-cyano-5-phenylpentanoate?
The InChIKey is MTAGDIZQBQECSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-17-14(16)10-6-9-13(11-15)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-10H2,1H3.
What are the key properties of ethyl 5-cyano-5-phenylpentanoate?
ethyl 5-cyano-5-phenylpentanoate has a molecular weight of 231.29 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-5-phenylpentanoate is sourced from PubChem (CID 12764929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).