ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate

C18H20N2O4 — CID 138625080

IUPACethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(C(C#N)(C#N)CC#CCOC(C)=O)CC1
InChIInChI=1S/C18H20N2O4/c1-3-23-17(22)15-6-8-16(9-7-15)18(12-19,13-20)10-4-5-11-24-14(2)21/h8,15H,3,6-7,9-11H2,1-2H3
InChIKeyWPXDMABOFNDCMW-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.27
Rot. Bonds5

About ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate

ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate (PubChem CID 138625080) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate
PubChem CID138625080
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nameethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(C(C#N)(C#N)CC#CCOC(C)=O)CC1
InChIInChI=1S/C18H20N2O4/c1-3-23-17(22)15-6-8-16(9-7-15)18(12-19,13-20)10-4-5-11-24-14(2)21/h8,15H,3,6-7,9-11H2,1-2H3
InChIKeyWPXDMABOFNDCMW-UHFFFAOYSA-N
XLogP2.27
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate (CID 138625080) is ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(C(C#N)(C#N)CC#CCOC(C)=O)CC1.
What is the InChIKey of ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is WPXDMABOFNDCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-23-17(22)15-6-8-16(9-7-15)18(12-19,13-20)10-4-5-11-24-14(2)21/h8,15H,3,6-7,9-11H2,1-2H3.
What are the key properties of ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate?
ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 138625080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).