ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate

C21H22N2O4 — CID 138625119

IUPACethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate
SMILESC=C=C[C@@H]1C[C@@H](C(=O)OCC)CC=C1C(C#N)(C#N)CC#CCOC(C)=O
InChIInChI=1S/C21H22N2O4/c1-4-8-17-13-18(20(25)26-5-2)9-10-19(17)21(14-22,15-23)11-6-7-12-27-16(3)24/h8,10,17-18H,1,5,9,11-13H2,2-3H3/t17-,18+/m1/s1
InChIKeyHVFBFZZJWAKBCK-MSOLQXFVSA-N
MW366.42 g/mol
LogP2.83
Rot. Bonds6

About ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate

ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate (PubChem CID 138625119) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate
PubChem CID138625119
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate
SMILESC=C=C[C@@H]1C[C@@H](C(=O)OCC)CC=C1C(C#N)(C#N)CC#CCOC(C)=O
InChIInChI=1S/C21H22N2O4/c1-4-8-17-13-18(20(25)26-5-2)9-10-19(17)21(14-22,15-23)11-6-7-12-27-16(3)24/h8,10,17-18H,1,5,9,11-13H2,2-3H3/t17-,18+/m1/s1
InChIKeyHVFBFZZJWAKBCK-MSOLQXFVSA-N
XLogP2.83
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.83
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-propa-1,2-dienylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate (CID 138625119) is ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate is C=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-propa-1,2-dienylcyclohex-3-ene-1-carboxylate?
The InChIKey is HVFBFZZJWAKBCK-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-8-17-13-18(20(25)26-5-2)9-10-19(17)21(14-22,15-23)11-6-7-12-27-16(3)24/h8,10,17-18H,1,5,9,11-13H2,2-3H3/t17-,18+/m1/s1.
What are the key properties of ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate?
ethyl (1S,5S)-4-(5-acetyloxy-1,1-dicyanopent-3-ynyl)-5-propa-1,2-dienylcyclohex-3-ene-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.83, 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-propa-1,2-dienylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 138625119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).