dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C23H27NO5 — CID 6433526

IUPACdimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1c2ccccc2CCc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H23NO.C4H4O4/c1-20(2)13-14-21-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19;5-3(6)1-2-4(7)8/h3-10,19H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKYBHMKMWMRJKRY-BTJKTKAUSA-N
MW397.47 g/mol
LogP0.41
Rot. Bonds6

About dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433526) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433526
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namedimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1c2ccccc2CCc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H23NO.C4H4O4/c1-20(2)13-14-21-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19;5-3(6)1-2-4(7)8/h3-10,19H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKYBHMKMWMRJKRY-BTJKTKAUSA-N
XLogP0.41
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 50.41
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[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-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[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433526) is dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCOC1c2ccccc2CCc2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is KYBHMKMWMRJKRY-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H23NO.C4H4O4/c1-20(2)13-14-21-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19;5-3(6)1-2-4(7)8/h3-10,19H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 0.41, 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[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).