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

C22H25NO5 — CID 6434105

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium
SMILESC[NH2+]CCOC1c2ccccc2CCc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H21NO.C4H4O4/c1-19-12-13-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18;5-3(6)1-2-4(7)8/h2-9,18-19H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAMDZXFZJWBFXIU-BTJKTKAUSA-N
MW383.44 g/mol
LogP0.46
Rot. Bonds6

About (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[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;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium (PubChem CID 6434105) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium
PubChem CID6434105
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium
SMILESC[NH2+]CCOC1c2ccccc2CCc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H21NO.C4H4O4/c1-19-12-13-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18;5-3(6)1-2-4(7)8/h2-9,18-19H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAMDZXFZJWBFXIU-BTJKTKAUSA-N
XLogP0.46
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium (CID 6434105) is (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium is C[NH2+]CCOC1c2ccccc2CCc2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium?
The InChIKey is AMDZXFZJWBFXIU-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H21NO.C4H4O4/c1-19-12-13-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18;5-3(6)1-2-4(7)8/h2-9,18-19H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[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;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium has a molecular weight of 383.44 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium is sourced from PubChem (CID 6434105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).