2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid

C32H43NO4 — CID 46878691

IUPAC2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIInChI=1S/C32H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(34)33-29-20-18-17-19-27(29)28-23-22-26(24-30(28)33)37-25-32(35)36/h9-10,17-20,22-24H,2-8,11-16,21,25H2,1H3,(H,35,36)/b10-9+
InChIKeyALURQDLDAQYDME-MDZDMXLPSA-N
MW505.70 g/mol
LogP8.94
Rot. Bonds18

About 2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid

2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid (PubChem CID 46878691) has the molecular formula C32H43NO4 and a molecular weight of 505.70 g/mol. Its IUPAC name is 2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid
PubChem CID46878691
Molecular FormulaC32H43NO4
Molecular Weight505.70 g/mol
Exact Mass505.32
IUPAC Name2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIInChI=1S/C32H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(34)33-29-20-18-17-19-27(29)28-23-22-26(24-30(28)33)37-25-32(35)36/h9-10,17-20,22-24H,2-8,11-16,21,25H2,1H3,(H,35,36)/b10-9+
InChIKeyALURQDLDAQYDME-MDZDMXLPSA-N
XLogP8.94
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid?
The IUPAC name of 2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid (CID 46878691) is 2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid?
The canonical SMILES for 2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid is CCCCCCCC/C=C/CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21.
What is the InChIKey of 2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid?
The InChIKey is ALURQDLDAQYDME-MDZDMXLPSA-N. The full InChI is InChI=1S/C32H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(34)33-29-20-18-17-19-27(29)28-23-22-26(24-30(28)33)37-25-32(35)36/h9-10,17-20,22-24H,2-8,11-16,21,25H2,1H3,(H,35,36)/b10-9+.
What are the key properties of 2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid?
2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid has a molecular weight of 505.70 g/mol, XLogP of 8.94, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(E)-octadec-9-enoyl]carbazol-2-yl]oxyacetic acid is sourced from PubChem (CID 46878691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).