ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate

C13H21NO2 — CID 70080753

IUPACethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCN2CCCCC2C1
InChIInChI=1S/C13H21NO2/c1-2-16-13(15)10-11-6-8-14-7-4-3-5-12(14)9-11/h10,12H,2-9H2,1H3/b11-10+
InChIKeyYRFRZXBXYSRPSB-ZHACJKMWSA-N
MW223.32 g/mol
LogP2.12
Rot. Bonds2

About ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate

ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate (PubChem CID 70080753) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate
PubChem CID70080753
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCN2CCCCC2C1
InChIInChI=1S/C13H21NO2/c1-2-16-13(15)10-11-6-8-14-7-4-3-5-12(14)9-11/h10,12H,2-9H2,1H3/b11-10+
InChIKeyYRFRZXBXYSRPSB-ZHACJKMWSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate (CID 70080753) is ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate is CCOC(=O)/C=C1\CCN2CCCCC2C1.
What is the InChIKey of ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate?
The InChIKey is YRFRZXBXYSRPSB-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-16-13(15)10-11-6-8-14-7-4-3-5-12(14)9-11/h10,12H,2-9H2,1H3/b11-10+.
What are the key properties of ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate?
ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate has a molecular weight of 223.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate is sourced from PubChem (CID 70080753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).