[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate

C27H50O6 — CID 73416086

IUPAC[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
SMILESCCCC[C@@H](CC)C(=O)OCC(COC(=O)[C@@H](CC)CCCC)OC(=O)[C@H](CC)CCCC
InChIInChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3/t21-,22+,23-,24?/m1/s1
InChIKeyDGSZGZSCHSQXFV-VDNRPAQBSA-N
MW470.69 g/mol
LogP6.63
Rot. Bonds20

About [2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate

[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate (PubChem CID 73416086) has the molecular formula C27H50O6 and a molecular weight of 470.69 g/mol. Its IUPAC name is [2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate.

Molecular Properties

Compound Name[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
PubChem CID73416086
Molecular FormulaC27H50O6
Molecular Weight470.69 g/mol
Exact Mass470.36
IUPAC Name[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
SMILESCCCC[C@@H](CC)C(=O)OCC(COC(=O)[C@@H](CC)CCCC)OC(=O)[C@H](CC)CCCC
InChIInChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3/t21-,22+,23-,24?/m1/s1
InChIKeyDGSZGZSCHSQXFV-VDNRPAQBSA-N
XLogP6.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate with MolForge

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Related Compounds

[2-(2-ethylhexanoyloxy)-3-(3-ethylhexanoyloxy)propyl] 2-ethylhexanoate
CID 122130018
pentan-3-yl 2-ethylhexanoate
CID 22213614
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
CID 165352471
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate
CID 139749095
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-pentylundecyl 2-ethylhexanoate
CID 11462797
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate?
The IUPAC name of [2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate (CID 73416086) is [2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate.
What is the SMILES notation for [2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate?
The canonical SMILES for [2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate is CCCC[C@@H](CC)C(=O)OCC(COC(=O)[C@@H](CC)CCCC)OC(=O)[C@H](CC)CCCC.
What is the InChIKey of [2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate?
The InChIKey is DGSZGZSCHSQXFV-VDNRPAQBSA-N. The full InChI is InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3/t21-,22+,23-,24?/m1/s1.
What are the key properties of [2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate?
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate has a molecular weight of 470.69 g/mol, XLogP of 6.63, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate is sourced from PubChem (CID 73416086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).