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

C20H22N2O4 — CID 138625096

IUPACethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate
SMILESC=C[C@@H]1C[C@@H](C(=O)OCC)CC=C1C(C#N)(C#N)CC#CCOC(C)=O
InChIInChI=1S/C20H22N2O4/c1-4-16-12-17(19(24)25-5-2)8-9-18(16)20(13-21,14-22)10-6-7-11-26-15(3)23/h4,9,16-17H,1,5,8,10-12H2,2-3H3/t16-,17+/m1/s1
InChIKeyLBGAEQZGDDYFLN-SJORKVTESA-N
MW354.41 g/mol
LogP2.68
Rot. Bonds6

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

ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate (PubChem CID 138625096) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate
PubChem CID138625096
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nameethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate
SMILESC=C[C@@H]1C[C@@H](C(=O)OCC)CC=C1C(C#N)(C#N)CC#CCOC(C)=O
InChIInChI=1S/C20H22N2O4/c1-4-16-12-17(19(24)25-5-2)8-9-18(16)20(13-21,14-22)10-6-7-11-26-15(3)23/h4,9,16-17H,1,5,8,10-12H2,2-3H3/t16-,17+/m1/s1
InChIKeyLBGAEQZGDDYFLN-SJORKVTESA-N
XLogP2.68
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.68
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 (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate (CID 138625096) is ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate is C=C[C@@H]1C[C@@H](C(=O)OCC)CC=C1C(C#N)(C#N)CC#CCOC(C)=O.
What is the InChIKey of ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate?
The InChIKey is LBGAEQZGDDYFLN-SJORKVTESA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-16-12-17(19(24)25-5-2)8-9-18(16)20(13-21,14-22)10-6-7-11-26-15(3)23/h4,9,16-17H,1,5,8,10-12H2,2-3H3/t16-,17+/m1/s1.
What are the key properties of ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate?
ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-ethenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 138625096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).