2-(9-octadecylcarbazol-2-yl)oxyacetic acid

C32H47NO3 — CID 46878651

IUPAC2-(9-octadecylcarbazol-2-yl)oxyacetic acid
SMILESCCCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIInChI=1S/C32H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-33-30-21-18-17-20-28(30)29-23-22-27(25-31(29)33)36-26-32(34)35/h17-18,20-23,25H,2-16,19,24,26H2,1H3,(H,34,35)
InChIKeyFKWZDKIRRVEHMG-UHFFFAOYSA-N
MW493.73 g/mol
LogP9.52
Rot. Bonds20

About 2-(9-octadecylcarbazol-2-yl)oxyacetic acid

2-(9-octadecylcarbazol-2-yl)oxyacetic acid (PubChem CID 46878651) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is 2-(9-octadecylcarbazol-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(9-octadecylcarbazol-2-yl)oxyacetic acid
PubChem CID46878651
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name2-(9-octadecylcarbazol-2-yl)oxyacetic acid
SMILESCCCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIInChI=1S/C32H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-33-30-21-18-17-20-28(30)29-23-22-27(25-31(29)33)36-26-32(34)35/h17-18,20-23,25H,2-16,19,24,26H2,1H3,(H,34,35)
InChIKeyFKWZDKIRRVEHMG-UHFFFAOYSA-N
XLogP9.52
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-octadecylcarbazol-2-yl)oxyacetic acid?
The IUPAC name of 2-(9-octadecylcarbazol-2-yl)oxyacetic acid (CID 46878651) is 2-(9-octadecylcarbazol-2-yl)oxyacetic acid.
What is the SMILES notation for 2-(9-octadecylcarbazol-2-yl)oxyacetic acid?
The canonical SMILES for 2-(9-octadecylcarbazol-2-yl)oxyacetic acid is CCCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21.
What is the InChIKey of 2-(9-octadecylcarbazol-2-yl)oxyacetic acid?
The InChIKey is FKWZDKIRRVEHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-33-30-21-18-17-20-28(30)29-23-22-27(25-31(29)33)36-26-32(34)35/h17-18,20-23,25H,2-16,19,24,26H2,1H3,(H,34,35).
What are the key properties of 2-(9-octadecylcarbazol-2-yl)oxyacetic acid?
2-(9-octadecylcarbazol-2-yl)oxyacetic acid has a molecular weight of 493.73 g/mol, XLogP of 9.52, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-octadecylcarbazol-2-yl)oxyacetic acid is sourced from PubChem (CID 46878651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).