ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate

C34H49FO4 — CID 21397401

IUPACethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate
SMILESCCCCCC(CCCC(CCCCCCC(=O)OCC)(C(C)=O)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C34H49FO4/c1-4-6-10-18-32(39-27-29-16-11-9-12-17-29)19-15-26-34(28(3)36,30-21-23-31(35)24-22-30)25-14-8-7-13-20-33(37)38-5-2/h9,11-12,16-17,21-24,32H,4-8,10,13-15,18-20,25-27H2,1-3H3
InChIKeyWTQKICAOLRRJBD-UHFFFAOYSA-N
MW540.76 g/mol
LogP8.89
Rot. Bonds21

About ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate

ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate (PubChem CID 21397401) has the molecular formula C34H49FO4 and a molecular weight of 540.76 g/mol. Its IUPAC name is ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate.

Molecular Properties

Compound Nameethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate
PubChem CID21397401
Molecular FormulaC34H49FO4
Molecular Weight540.76 g/mol
Exact Mass540.36
IUPAC Nameethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate
SMILESCCCCCC(CCCC(CCCCCCC(=O)OCC)(C(C)=O)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C34H49FO4/c1-4-6-10-18-32(39-27-29-16-11-9-12-17-29)19-15-26-34(28(3)36,30-21-23-31(35)24-22-30)25-14-8-7-13-20-33(37)38-5-2/h9,11-12,16-17,21-24,32H,4-8,10,13-15,18-20,25-27H2,1-3H3
InChIKeyWTQKICAOLRRJBD-UHFFFAOYSA-N
XLogP8.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 58.89
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 ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate?
The IUPAC name of ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate (CID 21397401) is ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate.
What is the SMILES notation for ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate?
The canonical SMILES for ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate is CCCCCC(CCCC(CCCCCCC(=O)OCC)(C(C)=O)c1ccc(F)cc1)OCc1ccccc1.
What is the InChIKey of ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate?
The InChIKey is WTQKICAOLRRJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FO4/c1-4-6-10-18-32(39-27-29-16-11-9-12-17-29)19-15-26-34(28(3)36,30-21-23-31(35)24-22-30)25-14-8-7-13-20-33(37)38-5-2/h9,11-12,16-17,21-24,32H,4-8,10,13-15,18-20,25-27H2,1-3H3.
What are the key properties of ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate?
ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate has a molecular weight of 540.76 g/mol, XLogP of 8.89, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-acetyl-8-(4-fluorophenyl)-12-phenylmethoxyheptadecanoate is sourced from PubChem (CID 21397401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).