hexadecyl 9H-fluorene-9-carboxylate

C30H42O2 — CID 91724187

IUPAChexadecyl 9H-fluorene-9-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-32-30(31)29-27-22-17-15-20-25(27)26-21-16-18-23-28(26)29/h15-18,20-23,29H,2-14,19,24H2,1H3
InChIKeyYQRZBRMWYAFGSW-UHFFFAOYSA-N
MW434.66 g/mol
LogP8.82
Rot. Bonds16

About hexadecyl 9H-fluorene-9-carboxylate

hexadecyl 9H-fluorene-9-carboxylate (PubChem CID 91724187) has the molecular formula C30H42O2 and a molecular weight of 434.66 g/mol. Its IUPAC name is hexadecyl 9H-fluorene-9-carboxylate.

Molecular Properties

Compound Namehexadecyl 9H-fluorene-9-carboxylate
PubChem CID91724187
Molecular FormulaC30H42O2
Molecular Weight434.66 g/mol
Exact Mass434.32
IUPAC Namehexadecyl 9H-fluorene-9-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-32-30(31)29-27-22-17-15-20-25(27)26-21-16-18-23-28(26)29/h15-18,20-23,29H,2-14,19,24H2,1H3
InChIKeyYQRZBRMWYAFGSW-UHFFFAOYSA-N
XLogP8.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexadecyl 9H-fluorene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexadecyl 9H-fluorene-9-carboxylate?
The IUPAC name of hexadecyl 9H-fluorene-9-carboxylate (CID 91724187) is hexadecyl 9H-fluorene-9-carboxylate.
What is the SMILES notation for hexadecyl 9H-fluorene-9-carboxylate?
The canonical SMILES for hexadecyl 9H-fluorene-9-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of hexadecyl 9H-fluorene-9-carboxylate?
The InChIKey is YQRZBRMWYAFGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-32-30(31)29-27-22-17-15-20-25(27)26-21-16-18-23-28(26)29/h15-18,20-23,29H,2-14,19,24H2,1H3.
What are the key properties of hexadecyl 9H-fluorene-9-carboxylate?
hexadecyl 9H-fluorene-9-carboxylate has a molecular weight of 434.66 g/mol, XLogP of 8.82, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 9H-fluorene-9-carboxylate is sourced from PubChem (CID 91724187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).