octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate

C50H72O5 — CID 118443353

IUPACoctadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OCC2c3ccccc3-c3ccccc32)c(C(C)(C)C)c1
InChIInChI=1S/C50H72O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34-53-46(51)33-32-38-35-44(49(2,3)4)47(45(36-38)50(5,6)7)55-48(52)54-37-43-41-30-25-23-28-39(41)40-29-24-26-31-42(40)43/h23-26,28-31,35-36,43H,8-22,27,32-34,37H2,1-7H3
InChIKeyGJCFQOFNARKGCN-UHFFFAOYSA-N
MW753.12 g/mol
LogP14.35
Rot. Bonds23

About octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate

octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate (PubChem CID 118443353) has the molecular formula C50H72O5 and a molecular weight of 753.12 g/mol. Its IUPAC name is octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Nameoctadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate
PubChem CID118443353
Molecular FormulaC50H72O5
Molecular Weight753.12 g/mol
Exact Mass752.54
IUPAC Nameoctadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OCC2c3ccccc3-c3ccccc32)c(C(C)(C)C)c1
InChIInChI=1S/C50H72O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34-53-46(51)33-32-38-35-44(49(2,3)4)47(45(36-38)50(5,6)7)55-48(52)54-37-43-41-30-25-23-28-39(41)40-29-24-26-31-42(40)43/h23-26,28-31,35-36,43H,8-22,27,32-34,37H2,1-7H3
InChIKeyGJCFQOFNARKGCN-UHFFFAOYSA-N
XLogP14.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.12
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate
CID 131966908
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate
CID 70612367
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium
CID 87135161
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate (CID 118443353) is octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OCC2c3ccccc3-c3ccccc32)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate?
The InChIKey is GJCFQOFNARKGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34-53-46(51)33-32-38-35-44(49(2,3)4)47(45(36-38)50(5,6)7)55-48(52)54-37-43-41-30-25-23-28-39(41)40-29-24-26-31-42(40)43/h23-26,28-31,35-36,43H,8-22,27,32-34,37H2,1-7H3.
What are the key properties of octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate?
octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate has a molecular weight of 753.12 g/mol, XLogP of 14.35, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 118443353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).