[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate

C35H67FO5 — CID 10722081

IUPAC[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCF
InChIInChI=1S/C35H67FO5/c1-2-3-4-5-6-7-8-10-14-17-20-23-26-29-35(39)41-33(31-37)32-40-34(38)28-25-22-19-16-13-11-9-12-15-18-21-24-27-30-36/h33,37H,2-32H2,1H3/t33-/m0/s1
InChIKeyJZUUHILIKICUAC-XIFFEERXSA-N
MW586.91 g/mol
LogP10.35
Rot. Bonds33

About [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate (PubChem CID 10722081) has the molecular formula C35H67FO5 and a molecular weight of 586.91 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate
PubChem CID10722081
Molecular FormulaC35H67FO5
Molecular Weight586.91 g/mol
Exact Mass586.50
IUPAC Name[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCF
InChIInChI=1S/C35H67FO5/c1-2-3-4-5-6-7-8-10-14-17-20-23-26-29-35(39)41-33(31-37)32-40-34(38)28-25-22-19-16-13-11-9-12-15-18-21-24-27-30-36/h33,37H,2-32H2,1H3/t33-/m0/s1
InChIKeyJZUUHILIKICUAC-XIFFEERXSA-N
XLogP10.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.91
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate?
The IUPAC name of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate (CID 10722081) is [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate.
What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate?
The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCF.
What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate?
The InChIKey is JZUUHILIKICUAC-XIFFEERXSA-N. The full InChI is InChI=1S/C35H67FO5/c1-2-3-4-5-6-7-8-10-14-17-20-23-26-29-35(39)41-33(31-37)32-40-34(38)28-25-22-19-16-13-11-9-12-15-18-21-24-27-30-36/h33,37H,2-32H2,1H3/t33-/m0/s1.
What are the key properties of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate?
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate has a molecular weight of 586.91 g/mol, XLogP of 10.35, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 16-fluorohexadecanoate is sourced from PubChem (CID 10722081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).