[3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate

C35H66O6S — CID 10371612

IUPAC[3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate
SMILESCCCCCCCCCCCCCCSCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C35H66O6S/c1-4-7-10-13-14-15-16-17-18-19-22-25-28-42-31-35(38)41-32(29-39-33(36)26-23-20-11-8-5-2)30-40-34(37)27-24-21-12-9-6-3/h32H,4-31H2,1-3H3
InChIKeyJPYAAIZQJCPFDL-UHFFFAOYSA-N
MW614.97 g/mol
LogP10.14
Rot. Bonds32

About [3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate

[3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate (PubChem CID 10371612) has the molecular formula C35H66O6S and a molecular weight of 614.97 g/mol. Its IUPAC name is [3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate.

Molecular Properties

Compound Name[3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate
PubChem CID10371612
Molecular FormulaC35H66O6S
Molecular Weight614.97 g/mol
Exact Mass614.46
IUPAC Name[3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate
SMILESCCCCCCCCCCCCCCSCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C35H66O6S/c1-4-7-10-13-14-15-16-17-18-19-22-25-28-42-31-35(38)41-32(29-39-33(36)26-23-20-11-8-5-2)30-40-34(37)27-24-21-12-9-6-3/h32H,4-31H2,1-3H3
InChIKeyJPYAAIZQJCPFDL-UHFFFAOYSA-N
XLogP10.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.97
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid
CID 168916753
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
CID 545606
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
CID 131778846
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) heptatriacontanoate
CID 165181713
(2-pentacosanoyloxy-3-pentadecanoyloxypropyl) tritriacontanoate
CID 165217744
(2-docosanoyloxy-3-octadecanoyloxypropyl) nonacosanoate
CID 165249616
[(2S)-1-decanoyloxy-3-dodecanoyloxypropan-2-yl] heptadecanoate
CID 131778174
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
CID 131805416
[(2R)-2-octanoyloxy-3-tridecanoyloxypropyl] icosanoate
CID 131771263
[(2R)-1-octanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 131811284
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893

Frequently Asked Questions

What is the IUPAC name of [3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate?
The IUPAC name of [3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate (CID 10371612) is [3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate.
What is the SMILES notation for [3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate?
The canonical SMILES for [3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate is CCCCCCCCCCCCCCSCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC.
What is the InChIKey of [3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate?
The InChIKey is JPYAAIZQJCPFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O6S/c1-4-7-10-13-14-15-16-17-18-19-22-25-28-42-31-35(38)41-32(29-39-33(36)26-23-20-11-8-5-2)30-40-34(37)27-24-21-12-9-6-3/h32H,4-31H2,1-3H3.
What are the key properties of [3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate?
[3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate has a molecular weight of 614.97 g/mol, XLogP of 10.14, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate is sourced from PubChem (CID 10371612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).