[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate

C40H68O5 — CID 70839933

IUPAC[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CC)COC(=O)CCCCCCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/C40H68O5/c1-3-5-6-7-8-9-10-11-12-17-20-23-29-34-40(43)45-37(4-2)35-44-39(42)33-28-22-19-16-14-13-15-18-21-27-32-38(41)36-30-25-24-26-31-36/h24-26,30-31,37H,3-23,27-29,32-35H2,1-2H3/t37-/m0/s1
InChIKeyZACUTHPUIFTLLW-QNGWXLTQSA-N
MW628.98 g/mol
LogP11.90
Rot. Bonds32

About [(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate

[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate (PubChem CID 70839933) has the molecular formula C40H68O5 and a molecular weight of 628.98 g/mol. Its IUPAC name is [(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate
PubChem CID70839933
Molecular FormulaC40H68O5
Molecular Weight628.98 g/mol
Exact Mass628.51
IUPAC Name[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CC)COC(=O)CCCCCCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/C40H68O5/c1-3-5-6-7-8-9-10-11-12-17-20-23-29-34-40(43)45-37(4-2)35-44-39(42)33-28-22-19-16-14-13-15-18-21-27-32-38(41)36-30-25-24-26-31-36/h24-26,30-31,37H,3-23,27-29,32-35H2,1-2H3/t37-/m0/s1
InChIKeyZACUTHPUIFTLLW-QNGWXLTQSA-N
XLogP11.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.98
LogP ≤ 511.90
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

1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-1-dodecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131804520
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hexatriacontanoate
CID 165269843
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate
CID 138163247
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
CID 132975205
[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131778910

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate?
The IUPAC name of [(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate (CID 70839933) is [(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate.
What is the SMILES notation for [(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate?
The canonical SMILES for [(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H](CC)COC(=O)CCCCCCCCCCCCC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate?
The InChIKey is ZACUTHPUIFTLLW-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H68O5/c1-3-5-6-7-8-9-10-11-12-17-20-23-29-34-40(43)45-37(4-2)35-44-39(42)33-28-22-19-16-14-13-15-18-21-27-32-38(41)36-30-25-24-26-31-36/h24-26,30-31,37H,3-23,27-29,32-35H2,1-2H3/t37-/m0/s1.
What are the key properties of [(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate?
[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate has a molecular weight of 628.98 g/mol, XLogP of 11.90, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate is sourced from PubChem (CID 70839933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).