ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate

C20H29NO2 — CID 11324517

IUPACethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate
SMILESC=CCN1CC/C=C/C=C(/C(=O)OCC)CCC#CCCCC1
InChIInChI=1S/C20H29NO2/c1-3-16-21-17-12-8-6-5-7-10-14-19(20(22)23-4-2)15-11-9-13-18-21/h3,9,11,15H,1,4,6,8,10,12-14,16-18H2,2H3/b11-9+,19-15+
InChIKeyFUUVMFCGLOWYTO-YJFUYZPQSA-N
MW315.46 g/mol
LogP3.88
Rot. Bonds4

About ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate

ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate (PubChem CID 11324517) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate.

Molecular Properties

Compound Nameethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate
PubChem CID11324517
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Nameethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate
SMILESC=CCN1CC/C=C/C=C(/C(=O)OCC)CCC#CCCCC1
InChIInChI=1S/C20H29NO2/c1-3-16-21-17-12-8-6-5-7-10-14-19(20(22)23-4-2)15-11-9-13-18-21/h3,9,11,15H,1,4,6,8,10,12-14,16-18H2,2H3/b11-9+,19-15+
InChIKeyFUUVMFCGLOWYTO-YJFUYZPQSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate?
The IUPAC name of ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate (CID 11324517) is ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate.
What is the SMILES notation for ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate?
The canonical SMILES for ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate is C=CCN1CC/C=C/C=C(/C(=O)OCC)CCC#CCCCC1.
What is the InChIKey of ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate?
The InChIKey is FUUVMFCGLOWYTO-YJFUYZPQSA-N. The full InChI is InChI=1S/C20H29NO2/c1-3-16-21-17-12-8-6-5-7-10-14-19(20(22)23-4-2)15-11-9-13-18-21/h3,9,11,15H,1,4,6,8,10,12-14,16-18H2,2H3/b11-9+,19-15+.
What are the key properties of ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate?
ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,6E)-1-prop-2-enyl-1-azacyclopentadeca-4,6-dien-10-yne-7-carboxylate is sourced from PubChem (CID 11324517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).