ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate

C21H30O2 — CID 142057968

IUPACethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate
SMILESC=C/C=C\C(=C/CC)C1C2C=CC(C2)C1CCCC(=O)OCC
InChIInChI=1S/C21H30O2/c1-4-7-10-16(9-5-2)21-18-14-13-17(15-18)19(21)11-8-12-20(22)23-6-3/h4,7,9-10,13-14,17-19,21H,1,5-6,8,11-12,15H2,2-3H3/b10-7-,16-9+
InChIKeyJEHDAWVGIUZVOS-YTRXJVPRSA-N
MW314.47 g/mol
LogP5.24
Rot. Bonds9

About ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate

ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate (PubChem CID 142057968) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate
PubChem CID142057968
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Nameethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate
SMILESC=C/C=C\C(=C/CC)C1C2C=CC(C2)C1CCCC(=O)OCC
InChIInChI=1S/C21H30O2/c1-4-7-10-16(9-5-2)21-18-14-13-17(15-18)19(21)11-8-12-20(22)23-6-3/h4,7,9-10,13-14,17-19,21H,1,5-6,8,11-12,15H2,2-3H3/b10-7-,16-9+
InChIKeyJEHDAWVGIUZVOS-YTRXJVPRSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate with MolForge

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Related Compounds

4-(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)butanamide
CID 59748366
ethyl (6Z)-nona-6,8-dienoate
CID 11001790
ethyl hept-6-enoate
CID 560341
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162
ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139
ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130762369
ethyl 9-[(1R,2R)-2-prop-2-enylcyclopropyl]nonanoate
CID 11043727

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate?
The IUPAC name of ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate (CID 142057968) is ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate.
What is the SMILES notation for ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate?
The canonical SMILES for ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate is C=C/C=C\C(=C/CC)C1C2C=CC(C2)C1CCCC(=O)OCC.
What is the InChIKey of ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate?
The InChIKey is JEHDAWVGIUZVOS-YTRXJVPRSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-7-10-16(9-5-2)21-18-14-13-17(15-18)19(21)11-8-12-20(22)23-6-3/h4,7,9-10,13-14,17-19,21H,1,5-6,8,11-12,15H2,2-3H3/b10-7-,16-9+.
What are the key properties of ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate?
ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate has a molecular weight of 314.47 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]-2-bicyclo[2.2.1]hept-5-enyl]butanoate is sourced from PubChem (CID 142057968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).