ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate

C15H25NO2 — CID 80549116

IUPACethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCC2CCCCC21
InChIInChI=1S/C15H25NO2/c1-2-18-15(17)10-6-12-16-11-5-8-13-7-3-4-9-14(13)16/h6,10,13-14H,2-5,7-9,11-12H2,1H3/b10-6+
InChIKeyISMIRGMXQNUJGP-UXBLZVDNSA-N
MW251.37 g/mol
LogP2.76
Rot. Bonds4

About ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate

ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate (PubChem CID 80549116) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
PubChem CID80549116
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCC2CCCCC21
InChIInChI=1S/C15H25NO2/c1-2-18-15(17)10-6-12-16-11-5-8-13-7-3-4-9-14(13)16/h6,10,13-14H,2-5,7-9,11-12H2,1H3/b10-6+
InChIKeyISMIRGMXQNUJGP-UXBLZVDNSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate with MolForge

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Related Compounds

ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate
CID 80549696
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine
CID 77110447
ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
CID 80548987
ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate
CID 102728050
1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 77051233
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 78989273
ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
CID 80549499
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate
CID 82749801
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoate
CID 82750632
ethyl (E)-4-cyclopentyloxybut-2-enoate
CID 80545801
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl (E)-4-(3-carbamoylmorpholin-4-yl)but-2-enoate
CID 83095427

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate (CID 80549116) is ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCCC2CCCCC21.
What is the InChIKey of ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate?
The InChIKey is ISMIRGMXQNUJGP-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H25NO2/c1-2-18-15(17)10-6-12-16-11-5-8-13-7-3-4-9-14(13)16/h6,10,13-14H,2-5,7-9,11-12H2,1H3/b10-6+.
What are the key properties of ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate?
ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate has a molecular weight of 251.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate is sourced from PubChem (CID 80549116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).