[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate

C42H74O4 — CID 90870563

IUPAC[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)45-38-40(37-36-39-32-28-27-29-33-39)46-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,40H,3-26,30-31,34-38H2,1-2H3/t40-/m0/s1
InChIKeyUZHDGGBRRXVTFL-FAIXQHPJSA-N
MW643.05 g/mol
LogP13.04
Rot. Bonds34

About [(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate

[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate (PubChem CID 90870563) has the molecular formula C42H74O4 and a molecular weight of 643.05 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
PubChem CID90870563
Molecular FormulaC42H74O4
Molecular Weight643.05 g/mol
Exact Mass642.56
IUPAC Name[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)45-38-40(37-36-39-32-28-27-29-33-39)46-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,40H,3-26,30-31,34-38H2,1-2H3/t40-/m0/s1
InChIKeyUZHDGGBRRXVTFL-FAIXQHPJSA-N
XLogP13.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.05
LogP ≤ 513.04
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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Related Compounds

[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
(1-amino-3-phenylpropyl) octadecanoate
CID 70406145
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
2-methylnonyl 9-phenylnonanoate
CID 153439717
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
2-undecanoyloxyhexyl undecanoate
CID 71464932
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
[(2R)-2,3-di(octanoyloxy)propyl] nonadecanoate
CID 131817614
(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate
CID 165212006

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate?
The IUPAC name of [(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate (CID 90870563) is [(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate?
The canonical SMILES for [(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate?
The InChIKey is UZHDGGBRRXVTFL-FAIXQHPJSA-N. The full InChI is InChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)45-38-40(37-36-39-32-28-27-29-33-39)46-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,40H,3-26,30-31,34-38H2,1-2H3/t40-/m0/s1.
What are the key properties of [(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate?
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate has a molecular weight of 643.05 g/mol, XLogP of 13.04, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate is sourced from PubChem (CID 90870563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).