[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate

C34H57FO5 — CID 10674482

IUPAC[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCCF
InChIInChI=1S/C34H57FO5/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-25-33(36)39-30-32(29-38-28-31-23-18-17-19-24-31)40-34(37)26-21-15-13-16-22-27-35/h17-19,23-24,32H,2-16,20-22,25-30H2,1H3/t32-/m0/s1
InChIKeyFCPMQCZVGLMYMW-YTTGMZPUSA-N
MW564.82 g/mol
LogP9.45
Rot. Bonds28

About [(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate

[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate (PubChem CID 10674482) has the molecular formula C34H57FO5 and a molecular weight of 564.82 g/mol. Its IUPAC name is [(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
PubChem CID10674482
Molecular FormulaC34H57FO5
Molecular Weight564.82 g/mol
Exact Mass564.42
IUPAC Name[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCCF
InChIInChI=1S/C34H57FO5/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-25-33(36)39-30-32(29-38-28-31-23-18-17-19-24-31)40-34(37)26-21-15-13-16-22-27-35/h17-19,23-24,32H,2-16,20-22,25-30H2,1H3/t32-/m0/s1
InChIKeyFCPMQCZVGLMYMW-YTTGMZPUSA-N
XLogP9.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 10580119
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate
CID 10722081
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate
CID 174216214
[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131807367
[(2S)-2-dodecanoyloxy-3-tetradecanoyloxypropyl] heptadecanoate
CID 131807522
[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropyl] icosanoate
CID 131771687
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] nonadecanoate
CID 56938020
[(2S)-1-henicosanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808912

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate?
The IUPAC name of [(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate (CID 10674482) is [(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCCF.
What is the InChIKey of [(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate?
The InChIKey is FCPMQCZVGLMYMW-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H57FO5/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-25-33(36)39-30-32(29-38-28-31-23-18-17-19-24-31)40-34(37)26-21-15-13-16-22-27-35/h17-19,23-24,32H,2-16,20-22,25-30H2,1H3/t32-/m0/s1.
What are the key properties of [(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate?
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate has a molecular weight of 564.82 g/mol, XLogP of 9.45, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate is sourced from PubChem (CID 10674482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).