[2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate

C27H50O6 — CID 135153106

IUPAC[2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)C(CCC)CCC)OC(=O)CCCCCCC
InChIInChI=1S/C27H50O6/c1-5-9-11-13-15-19-25(28)31-21-24(33-26(29)20-16-14-12-10-6-2)22-32-27(30)23(17-7-3)18-8-4/h23-24H,5-22H2,1-4H3
InChIKeyNFLHCXTVAOPXGJ-UHFFFAOYSA-N
MW470.69 g/mol
LogP6.92
Rot. Bonds22

About [2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate

[2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate (PubChem CID 135153106) has the molecular formula C27H50O6 and a molecular weight of 470.69 g/mol. Its IUPAC name is [2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate.

Molecular Properties

Compound Name[2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate
PubChem CID135153106
Molecular FormulaC27H50O6
Molecular Weight470.69 g/mol
Exact Mass470.36
IUPAC Name[2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)C(CCC)CCC)OC(=O)CCCCCCC
InChIInChI=1S/C27H50O6/c1-5-9-11-13-15-19-25(28)31-21-24(33-26(29)20-16-14-12-10-6-2)22-32-27(30)23(17-7-3)18-8-4/h23-24H,5-22H2,1-4H3
InChIKeyNFLHCXTVAOPXGJ-UHFFFAOYSA-N
XLogP6.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of [2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate?
The IUPAC name of [2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate (CID 135153106) is [2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate.
What is the SMILES notation for [2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate?
The canonical SMILES for [2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate is CCCCCCCC(=O)OCC(COC(=O)C(CCC)CCC)OC(=O)CCCCCCC.
What is the InChIKey of [2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate?
The InChIKey is NFLHCXTVAOPXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O6/c1-5-9-11-13-15-19-25(28)31-21-24(33-26(29)20-16-14-12-10-6-2)22-32-27(30)23(17-7-3)18-8-4/h23-24H,5-22H2,1-4H3.
What are the key properties of [2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate?
[2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate has a molecular weight of 470.69 g/mol, XLogP of 6.92, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate is sourced from PubChem (CID 135153106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).