octadecyl 9H-fluorene-9-carboxylate

C32H46O2 — CID 91724194

IUPACoctadecyl 9H-fluorene-9-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-34-32(33)31-29-24-19-17-22-27(29)28-23-18-20-25-30(28)31/h17-20,22-25,31H,2-16,21,26H2,1H3
InChIKeyMZYGBBQFBONXOA-UHFFFAOYSA-N
MW462.72 g/mol
LogP9.60
Rot. Bonds18

About octadecyl 9H-fluorene-9-carboxylate

octadecyl 9H-fluorene-9-carboxylate (PubChem CID 91724194) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is octadecyl 9H-fluorene-9-carboxylate.

Molecular Properties

Compound Nameoctadecyl 9H-fluorene-9-carboxylate
PubChem CID91724194
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Nameoctadecyl 9H-fluorene-9-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-34-32(33)31-29-24-19-17-22-27(29)28-23-18-20-25-30(28)31/h17-20,22-25,31H,2-16,21,26H2,1H3
InChIKeyMZYGBBQFBONXOA-UHFFFAOYSA-N
XLogP9.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 octadecyl 9H-fluorene-9-carboxylate?
The IUPAC name of octadecyl 9H-fluorene-9-carboxylate (CID 91724194) is octadecyl 9H-fluorene-9-carboxylate.
What is the SMILES notation for octadecyl 9H-fluorene-9-carboxylate?
The canonical SMILES for octadecyl 9H-fluorene-9-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of octadecyl 9H-fluorene-9-carboxylate?
The InChIKey is MZYGBBQFBONXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-34-32(33)31-29-24-19-17-22-27(29)28-23-18-20-25-30(28)31/h17-20,22-25,31H,2-16,21,26H2,1H3.
What are the key properties of octadecyl 9H-fluorene-9-carboxylate?
octadecyl 9H-fluorene-9-carboxylate has a molecular weight of 462.72 g/mol, XLogP of 9.60, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 9H-fluorene-9-carboxylate is sourced from PubChem (CID 91724194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).