dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C24H29NO5 — CID 6433651

IUPACdimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1c2ccccc2CCCc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H25NO.C4H4O4/c1-21(2)14-15-22-20-18-12-5-3-8-16(18)10-7-11-17-9-4-6-13-19(17)20;5-3(6)1-2-4(7)8/h3-6,8-9,12-13,20H,7,10-11,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXTXHHQKOGBNWKM-BTJKTKAUSA-N
MW411.50 g/mol
LogP0.80
Rot. Bonds6

About dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433651) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433651
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namedimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1c2ccccc2CCCc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H25NO.C4H4O4/c1-21(2)14-15-22-20-18-12-5-3-8-16(18)10-7-11-17-9-4-6-13-19(17)20;5-3(6)1-2-4(7)8/h3-6,8-9,12-13,20H,7,10-11,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXTXHHQKOGBNWKM-BTJKTKAUSA-N
XLogP0.80
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433651) is dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCOC1c2ccccc2CCCc2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is XTXHHQKOGBNWKM-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H25NO.C4H4O4/c1-21(2)14-15-22-20-18-12-5-3-8-16(18)10-7-11-17-9-4-6-13-19(17)20;5-3(6)1-2-4(7)8/h3-6,8-9,12-13,20H,7,10-11,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 411.50 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).