ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate

C16H25NO2 — CID 19019258

IUPACethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate
SMILESCCC/C=C/C1CCC(C(C#N)C(=O)OCC)CC1
InChIInChI=1S/C16H25NO2/c1-3-5-6-7-13-8-10-14(11-9-13)15(12-17)16(18)19-4-2/h6-7,13-15H,3-5,8-11H2,1-2H3/b7-6+
InChIKeyLIZPTYUNZZIFEC-VOTSOKGWSA-N
MW263.38 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate

ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate (PubChem CID 19019258) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate
PubChem CID19019258
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate
SMILESCCC/C=C/C1CCC(C(C#N)C(=O)OCC)CC1
InChIInChI=1S/C16H25NO2/c1-3-5-6-7-13-8-10-14(11-9-13)15(12-17)16(18)19-4-2/h6-7,13-15H,3-5,8-11H2,1-2H3/b7-6+
InChIKeyLIZPTYUNZZIFEC-VOTSOKGWSA-N
XLogP3.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate (CID 19019258) is ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate is CCC/C=C/C1CCC(C(C#N)C(=O)OCC)CC1.
What is the InChIKey of ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate?
The InChIKey is LIZPTYUNZZIFEC-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-5-6-7-13-8-10-14(11-9-13)15(12-17)16(18)19-4-2/h6-7,13-15H,3-5,8-11H2,1-2H3/b7-6+.
What are the key properties of ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate?
ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate has a molecular weight of 263.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4-[(E)-pent-1-enyl]cyclohexyl]acetate is sourced from PubChem (CID 19019258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).