[8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate

C25H44O8 — CID 59391816

IUPAC[8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate
SMILESCC(OC(=O)C(C)C(C)(C)C)C(=O)CCCCCOC(=O)C(C)OC(=O)C(C)OC(C)(C)C
InChIInChI=1S/C25H44O8/c1-16(24(5,6)7)21(27)31-17(2)20(26)14-12-11-13-15-30-22(28)18(3)32-23(29)19(4)33-25(8,9)10/h16-19H,11-15H2,1-10H3
InChIKeyGHNACRBGPIWMBZ-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.41
Rot. Bonds13

About [8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate

[8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate (PubChem CID 59391816) has the molecular formula C25H44O8 and a molecular weight of 472.62 g/mol. Its IUPAC name is [8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name[8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate
PubChem CID59391816
Molecular FormulaC25H44O8
Molecular Weight472.62 g/mol
Exact Mass472.30
IUPAC Name[8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate
SMILESCC(OC(=O)C(C)C(C)(C)C)C(=O)CCCCCOC(=O)C(C)OC(=O)C(C)OC(C)(C)C
InChIInChI=1S/C25H44O8/c1-16(24(5,6)7)21(27)31-17(2)20(26)14-12-11-13-15-30-22(28)18(3)32-23(29)19(4)33-25(8,9)10/h16-19H,11-15H2,1-10H3
InChIKeyGHNACRBGPIWMBZ-UHFFFAOYSA-N
XLogP4.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

decyl 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 175299623
[7-[2-(4-methylbenzoyl)oxypropanoyloxy]-3-oxoheptan-2-yl] 4-methylbenzoate
CID 174295066
3-oxotetradecan-2-yl 2-hydroxypropanoate
CID 88846031
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
[(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate
CID 121326930
[(2S)-3-oxopentadecan-2-yl] acetate
CID 101242684
2-methyl-2-(7-methyl-6-oxooctoxy)propanamide
CID 163841187
[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 158535072
(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate
CID 90964369
bis(5-methylhexyl) 2-ethylheptadecanedioate
CID 87117297

Frequently Asked Questions

What is the IUPAC name of [8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate?
The IUPAC name of [8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate (CID 59391816) is [8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate.
What is the SMILES notation for [8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate?
The canonical SMILES for [8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate is CC(OC(=O)C(C)C(C)(C)C)C(=O)CCCCCOC(=O)C(C)OC(=O)C(C)OC(C)(C)C.
What is the InChIKey of [8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate?
The InChIKey is GHNACRBGPIWMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O8/c1-16(24(5,6)7)21(27)31-17(2)20(26)14-12-11-13-15-30-22(28)18(3)32-23(29)19(4)33-25(8,9)10/h16-19H,11-15H2,1-10H3.
What are the key properties of [8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate?
[8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate has a molecular weight of 472.62 g/mol, XLogP of 4.41, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[2-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoyloxy]-3-oxooctan-2-yl] 2,3,3-trimethylbutanoate is sourced from PubChem (CID 59391816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).