2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid

C23H34N2O4 — CID 46230735

IUPAC2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(c1nccn1C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C23H34N2O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)14-19(22-24-12-13-25(22)5)20(23(28)29)15-21(26)27/h8,10,12-14,19-20H,6-7,9,11,15H2,1-5H3,(H,26,27)(H,28,29)/b17-10+,18-14+
InChIKeyJRUPZAMPCOXFPV-WGUKNHOESA-N
MW402.54 g/mol
LogP5.10
Rot. Bonds12

About 2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid

2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid (PubChem CID 46230735) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid.

Molecular Properties

Compound Name2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid
PubChem CID46230735
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(c1nccn1C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C23H34N2O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)14-19(22-24-12-13-25(22)5)20(23(28)29)15-21(26)27/h8,10,12-14,19-20H,6-7,9,11,15H2,1-5H3,(H,26,27)(H,28,29)/b17-10+,18-14+
InChIKeyJRUPZAMPCOXFPV-WGUKNHOESA-N
XLogP5.10
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid?
The IUPAC name of 2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid (CID 46230735) is 2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid.
What is the SMILES notation for 2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid?
The canonical SMILES for 2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(c1nccn1C)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid?
The InChIKey is JRUPZAMPCOXFPV-WGUKNHOESA-N. The full InChI is InChI=1S/C23H34N2O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)14-19(22-24-12-13-25(22)5)20(23(28)29)15-21(26)27/h8,10,12-14,19-20H,6-7,9,11,15H2,1-5H3,(H,26,27)(H,28,29)/b17-10+,18-14+.
What are the key properties of 2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid?
2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid has a molecular weight of 402.54 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7,11-trimethyl-1-(1-methylimidazol-2-yl)dodeca-2,6,10-trienyl]butanedioic acid is sourced from PubChem (CID 46230735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).