propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate

C25H33NO3 — CID 56659254

IUPACpropan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate
SMILESCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)C)cc21
InChIInChI=1S/C25H33NO3/c1-4-5-6-7-8-11-16-26-23-13-10-9-12-21(23)22-15-14-20(17-24(22)26)28-18-25(27)29-19(2)3/h9-10,12-15,17,19H,4-8,11,16,18H2,1-3H3
InChIKeyLCGBKYAJFCQAAP-UHFFFAOYSA-N
MW395.54 g/mol
LogP6.49
Rot. Bonds11

About propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate

propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate (PubChem CID 56659254) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate
PubChem CID56659254
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Namepropan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate
SMILESCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)C)cc21
InChIInChI=1S/C25H33NO3/c1-4-5-6-7-8-11-16-26-23-13-10-9-12-21(23)22-15-14-20(17-24(22)26)28-18-25(27)29-19(2)3/h9-10,12-15,17,19H,4-8,11,16,18H2,1-3H3
InChIKeyLCGBKYAJFCQAAP-UHFFFAOYSA-N
XLogP6.49
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate?
The IUPAC name of propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate (CID 56659254) is propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate.
What is the SMILES notation for propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate?
The canonical SMILES for propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate is CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)C)cc21.
What is the InChIKey of propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate?
The InChIKey is LCGBKYAJFCQAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-4-5-6-7-8-11-16-26-23-13-10-9-12-21(23)22-15-14-20(17-24(22)26)28-18-25(27)29-19(2)3/h9-10,12-15,17,19H,4-8,11,16,18H2,1-3H3.
What are the key properties of propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate?
propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate has a molecular weight of 395.54 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate is sourced from PubChem (CID 56659254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).