ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate

C16H25NO2 — CID 67556158

IUPACethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate
SMILESCCOC(=O)C(C#N)C1(C)C/C(=C/C(C)C)C(C)C1
InChIInChI=1S/C16H25NO2/c1-6-19-15(18)14(10-17)16(5)8-12(4)13(9-16)7-11(2)3/h7,11-12,14H,6,8-9H2,1-5H3/b13-7-
InChIKeyRMPDXZFPGCIEPX-QPEQYQDCSA-N
MW263.38 g/mol
LogP3.71
Rot. Bonds4

About ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate

ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate (PubChem CID 67556158) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate
PubChem CID67556158
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate
SMILESCCOC(=O)C(C#N)C1(C)C/C(=C/C(C)C)C(C)C1
InChIInChI=1S/C16H25NO2/c1-6-19-15(18)14(10-17)16(5)8-12(4)13(9-16)7-11(2)3/h7,11-12,14H,6,8-9H2,1-5H3/b13-7-
InChIKeyRMPDXZFPGCIEPX-QPEQYQDCSA-N
XLogP3.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.71
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-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate (CID 67556158) is ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate is CCOC(=O)C(C#N)C1(C)C/C(=C/C(C)C)C(C)C1.
What is the InChIKey of ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate?
The InChIKey is RMPDXZFPGCIEPX-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H25NO2/c1-6-19-15(18)14(10-17)16(5)8-12(4)13(9-16)7-11(2)3/h7,11-12,14H,6,8-9H2,1-5H3/b13-7-.
What are the key properties of ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate?
ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate has a molecular weight of 263.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]acetate is sourced from PubChem (CID 67556158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).