1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate

C23H40O9 — CID 87834821

IUPAC1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate
SMILESCCCCOCCOC(=O)CCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C23H40O9/c1-4-7-14-28-15-16-29-21(25)12-8-9-13-22(26)31-18-19(32-23(27)11-6-3)17-30-20(24)10-5-2/h19H,4-18H2,1-3H3
InChIKeyWSQNCJLBJCAKCF-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.51
Rot. Bonds20

About 1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate

1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate (PubChem CID 87834821) has the molecular formula C23H40O9 and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate.

Molecular Properties

Compound Name1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate
PubChem CID87834821
Molecular FormulaC23H40O9
Molecular Weight460.56 g/mol
Exact Mass460.27
IUPAC Name1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate
SMILESCCCCOCCOC(=O)CCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C23H40O9/c1-4-7-14-28-15-16-29-21(25)12-8-9-13-22(26)31-18-19(32-23(27)11-6-3)17-30-20(24)10-5-2/h19H,4-18H2,1-3H3
InChIKeyWSQNCJLBJCAKCF-UHFFFAOYSA-N
XLogP3.51
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 134215310
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
[3-[2-(2-methoxyethoxy)ethoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 118670056
(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

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate?
The IUPAC name of 1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate (CID 87834821) is 1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate.
What is the SMILES notation for 1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate?
The canonical SMILES for 1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate is CCCCOCCOC(=O)CCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.
What is the InChIKey of 1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate?
The InChIKey is WSQNCJLBJCAKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O9/c1-4-7-14-28-15-16-29-21(25)12-8-9-13-22(26)31-18-19(32-23(27)11-6-3)17-30-20(24)10-5-2/h19H,4-18H2,1-3H3.
What are the key properties of 1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate?
1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate has a molecular weight of 460.56 g/mol, XLogP of 3.51, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate is sourced from PubChem (CID 87834821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).