ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate

C17H29NO2 — CID 169258608

IUPACethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate
SMILESCCOC(=O)CC/C=C1\CC[C@H]2CCCN(CC)[C@@H]2C1
InChIInChI=1S/C17H29NO2/c1-3-18-12-6-8-15-11-10-14(13-16(15)18)7-5-9-17(19)20-4-2/h7,15-16H,3-6,8-13H2,1-2H3/b14-7+/t15-,16-/m1/s1
InChIKeyZWNTVVCRKWBFKV-DJYJQHBUSA-N
MW279.42 g/mol
LogP3.54
Rot. Bonds5

About ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate

ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate (PubChem CID 169258608) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate.

Molecular Properties

Compound Nameethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate
PubChem CID169258608
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Nameethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate
SMILESCCOC(=O)CC/C=C1\CC[C@H]2CCCN(CC)[C@@H]2C1
InChIInChI=1S/C17H29NO2/c1-3-18-12-6-8-15-11-10-14(13-16(15)18)7-5-9-17(19)20-4-2/h7,15-16H,3-6,8-13H2,1-2H3/b14-7+/t15-,16-/m1/s1
InChIKeyZWNTVVCRKWBFKV-DJYJQHBUSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
CID 129373015
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 78989273
ethyl 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-oxopentanoate
CID 103484567
ethyl 4-[4-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118
ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate
CID 169258612
ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
CID 80549116
ethyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65320107
ethyl 5-(2-carbamoylpyrrolidin-1-yl)-4-oxopentanoate
CID 103484289
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)acetate
CID 43404889
ethyl 6-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]hexanoate
CID 114339082
ethyl 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoate
CID 81196697

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate?
The IUPAC name of ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate (CID 169258608) is ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate.
What is the SMILES notation for ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate?
The canonical SMILES for ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate is CCOC(=O)CC/C=C1\CC[C@H]2CCCN(CC)[C@@H]2C1.
What is the InChIKey of ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate?
The InChIKey is ZWNTVVCRKWBFKV-DJYJQHBUSA-N. The full InChI is InChI=1S/C17H29NO2/c1-3-18-12-6-8-15-11-10-14(13-16(15)18)7-5-9-17(19)20-4-2/h7,15-16H,3-6,8-13H2,1-2H3/b14-7+/t15-,16-/m1/s1.
What are the key properties of ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate?
ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate has a molecular weight of 279.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate is sourced from PubChem (CID 169258608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).